Molecule SMILES: O=CC1CC2NC12C=O
Rotational constants A, B, C (GHz): 2.8526, 1.21311, 0.98868
Dipole moment mu (Debye): 2.9587
Isotropic polarizability alpha (Bohr^3): 72.02
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0494
HOMO-LUMO gap (Hartree): 0.1923
Electronic spatial extent r2 (Bohr^2): 1183.4694
Zero-point vibrational energy (Hartree): 0.123028
Internal energy at 0 K (Hartree): -437.855691
Internal energy at 298.15 K (Hartree): -437.847432
Enthalpy at 298.15 K (Hartree): -437.846487
Free energy at 298.15 K (Hartree): -437.889244
Heat capacity at 298.15 K (cal/mol K): 29.768
Atomization energy at 0 K (kcal/mol): -1606.503988661
Atomization energy at 298.15 K (kcal/mol): -1615.542000788
Atomization enthalpy at 298.15 K (kcal/mol): -1624.431293282
Atomization free energy at 298.15 K (kcal/mol): -1497.796212028