Molecule SMILES: OC1CC2CC1N2C=O
Rotational constants A, B, C (GHz): 2.36072, 1.79266, 1.39536
Dipole moment mu (Debye): 3.9788
Isotropic polarizability alpha (Bohr^3): 72.17
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2605
Electronic spatial extent r2 (Bohr^2): 984.1685
Zero-point vibrational energy (Hartree): 0.149099
Internal energy at 0 K (Hartree): -439.082826
Internal energy at 298.15 K (Hartree): -439.075131
Enthalpy at 298.15 K (Hartree): -439.074187
Free energy at 298.15 K (Hartree): -439.114955
Heat capacity at 298.15 K (cal/mol K): 29.918
Atomization energy at 0 K (kcal/mol): -1748.6906254621
Atomization energy at 298.15 K (kcal/mol): -1759.8596581531
Atomization enthalpy at 298.15 K (kcal/mol): -1769.935570166
Atomization free energy at 298.15 K (kcal/mol): -1625.7183142411