Molecule SMILES: OC1C(CC1=O)NC=O
Rotational constants A, B, C (GHz): 3.27756, 0.94782, 0.83122
Dipole moment mu (Debye): 3.2278
Isotropic polarizability alpha (Bohr^3): 68.12
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0404
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 1353.3543
Zero-point vibrational energy (Hartree): 0.122192
Internal energy at 0 K (Hartree): -475.042494
Internal energy at 298.15 K (Hartree): -475.033223
Enthalpy at 298.15 K (Hartree): -475.032279
Free energy at 298.15 K (Hartree): -475.078053
Heat capacity at 298.15 K (cal/mol K): 32.242
Atomization energy at 0 K (kcal/mol): -1587.0486996251
Atomization energy at 298.15 K (kcal/mol): -1595.451045135
Atomization enthalpy at 298.15 K (kcal/mol): -1604.340965138
Atomization free energy at 298.15 K (kcal/mol): -1479.343682374