Molecule SMILES: CCOC(=O)N(C)C=O
Rotational constants A, B, C (GHz): 4.10686, 0.85788, 0.71923
Dipole moment mu (Debye): 4.1023
Isotropic polarizability alpha (Bohr^3): 71.99
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.2519
Electronic spatial extent r2 (Bohr^2): 1546.3062
Zero-point vibrational energy (Hartree): 0.145675
Internal energy at 0 K (Hartree): -476.294779
Internal energy at 298.15 K (Hartree): -476.284634
Enthalpy at 298.15 K (Hartree): -476.28369
Free energy at 298.15 K (Hartree): -476.33123
Heat capacity at 298.15 K (cal/mol K): 34.334
Atomization energy at 0 K (kcal/mol): -1745.0171877761
Atomization energy at 298.15 K (kcal/mol): -1754.648195908
Atomization enthalpy at 298.15 K (kcal/mol): -1764.724107921
Atomization free energy at 298.15 K (kcal/mol): -1624.5009467811