Molecule SMILES: O=CC1NC(=O)C1C=O
Rotational constants A, B, C (GHz): 2.23157, 1.64253, 1.13781
Dipole moment mu (Debye): 3.8301
Isotropic polarizability alpha (Bohr^3): 64.5
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): -0.0528
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 1043.1477
Zero-point vibrational energy (Hartree): 0.098862
Internal energy at 0 K (Hartree): -473.851635
Internal energy at 298.15 K (Hartree): -473.843299
Enthalpy at 298.15 K (Hartree): -473.842355
Free energy at 298.15 K (Hartree): -473.885382
Heat capacity at 298.15 K (cal/mol K): 29.059
Atomization energy at 0 K (kcal/mol): -1467.625579308
Atomization energy at 298.15 K (kcal/mol): -1474.837540245
Atomization enthalpy at 298.15 K (kcal/mol): -1482.541468238
Atomization free energy at 298.15 K (kcal/mol): -1372.154477521