Context: Molecular dynamics studies have been conducted to investigate the behavior, structure, and interactions of TEGDMA at the molecular level. These studies provide valuable insights into the properties and characteristics of TEGDMA, aiding in the understanding of its applications in dental materials.Method To achieve this, we utilized Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) for computing the degree of conversion, General Utility Lattice Program (GULP) for calculating physical parameters such as elastic constants, moduli, zero-point energy, heat capacity, p- and s-wave velocities, lattice energy, and WebMO for computing Raman, UV-Vis, FTIR, and NMR spectra of TEGDMA. These results have been compared with the reported experimental data. Our simulations reveal that TEGDMA exhibits high elastic moduli and lattice energy, suggesting its robustness and stability. Additionally, the spectral analysis from WebMO aligns well with experimental observations, confirming the accuracy of our computational methods. The calculated p- and s-wave velocities provide insights into the material's acoustic properties, further supporting its suitability for dental applications.