Molecule SMILES: OC1CC(=O)C1NC=O
Rotational constants A, B, C (GHz): 2.50147, 1.19565, 0.96611
Dipole moment mu (Debye): 4.6855
Isotropic polarizability alpha (Bohr^3): 68.53
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1228.4604
Zero-point vibrational energy (Hartree): 0.122723
Internal energy at 0 K (Hartree): -475.045293
Internal energy at 298.15 K (Hartree): -475.036384
Enthalpy at 298.15 K (Hartree): -475.03544
Free energy at 298.15 K (Hartree): -475.07982
Heat capacity at 298.15 K (cal/mol K): 31.782
Atomization energy at 0 K (kcal/mol): -1588.8050973161
Atomization energy at 298.15 K (kcal/mol): -1597.434601084
Atomization enthalpy at 298.15 K (kcal/mol): -1606.324521087
Atomization free energy at 298.15 K (kcal/mol): -1480.452490777