Molecule SMILES: NC(=O)C(C=O)C1CO1
Rotational constants A, B, C (GHz): 2.33467, 1.35196, 0.90933
Dipole moment mu (Debye): 0.9414
Isotropic polarizability alpha (Bohr^3): 65.94
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): -0.0488
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 1227.044
Zero-point vibrational energy (Hartree): 0.122282
Internal energy at 0 K (Hartree): -475.036948
Internal energy at 298.15 K (Hartree): -475.027914
Enthalpy at 298.15 K (Hartree): -475.026969
Free energy at 298.15 K (Hartree): -475.071905
Heat capacity at 298.15 K (cal/mol K): 31.931
Atomization energy at 0 K (kcal/mol): -1583.568534711
Atomization energy at 298.15 K (kcal/mol): -1592.1195998541
Atomization enthalpy at 298.15 K (kcal/mol): -1601.008892348
Atomization free energy at 298.15 K (kcal/mol): -1475.485757042