Molecule SMILES: CCOC(=O)NC(=O)C
Rotational constants A, B, C (GHz): 4.47453, 0.74692, 0.64784
Dipole moment mu (Debye): 5.0626
Isotropic polarizability alpha (Bohr^3): 72.07
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 1727.3985
Zero-point vibrational energy (Hartree): 0.144877
Internal energy at 0 K (Hartree): -476.301443
Internal energy at 298.15 K (Hartree): -476.290956
Enthalpy at 298.15 K (Hartree): -476.290012
Free energy at 298.15 K (Hartree): -476.339041
Heat capacity at 298.15 K (cal/mol K): 35.078
Atomization energy at 0 K (kcal/mol): -1749.1989077521
Atomization energy at 298.15 K (kcal/mol): -1758.615307806
Atomization enthalpy at 298.15 K (kcal/mol): -1768.691219819
Atomization free energy at 298.15 K (kcal/mol): -1629.40241958