Molecule SMILES: OC1CC1(NC=O)C=O
Rotational constants A, B, C (GHz): 2.06935, 1.51162, 1.02487
Dipole moment mu (Debye): 4.9219
Isotropic polarizability alpha (Bohr^3): 67.52
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1153.2077
Zero-point vibrational energy (Hartree): 0.121652
Internal energy at 0 K (Hartree): -475.034155
Internal energy at 298.15 K (Hartree): -475.024842
Enthalpy at 298.15 K (Hartree): -475.023897
Free energy at 298.15 K (Hartree): -475.068818
Heat capacity at 298.15 K (cal/mol K): 32.828
Atomization energy at 0 K (kcal/mol): -1581.815902074
Atomization energy at 298.15 K (kcal/mol): -1590.191892206
Atomization enthalpy at 298.15 K (kcal/mol): -1599.0811847
Atomization free energy at 298.15 K (kcal/mol): -1473.548636759