Molecule SMILES: OC1C(O)C1NC=O
Rotational constants A, B, C (GHz): 3.44847, 1.7485, 1.49581
Dipole moment mu (Debye): 2.7894
Isotropic polarizability alpha (Bohr^3): 57.78
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 862.1062
Zero-point vibrational energy (Hartree): 0.11905
Internal energy at 0 K (Hartree): -436.932799
Internal energy at 298.15 K (Hartree): -436.925216
Enthalpy at 298.15 K (Hartree): -436.924272
Free energy at 298.15 K (Hartree): -436.96481
Heat capacity at 298.15 K (cal/mol K): 28.124
Atomization energy at 0 K (kcal/mol): -1422.0621508181
Atomization energy at 298.15 K (kcal/mol): -1430.634551267
Atomization enthalpy at 298.15 K (kcal/mol): -1438.932102774
Atomization free energy at 298.15 K (kcal/mol): -1321.25785004