Molecule SMILES: OC1C2CCCN2C1=O
Rotational constants A, B, C (GHz): 2.40777, 1.80125, 1.3211
Dipole moment mu (Debye): 2.3755
Isotropic polarizability alpha (Bohr^3): 71.29
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 1004.6829
Zero-point vibrational energy (Hartree): 0.149839
Internal energy at 0 K (Hartree): -439.108054
Internal energy at 298.15 K (Hartree): -439.100131
Enthalpy at 298.15 K (Hartree): -439.099187
Free energy at 298.15 K (Hartree): -439.140801
Heat capacity at 298.15 K (cal/mol K): 29.857
Atomization energy at 0 K (kcal/mol): -1764.5214225141
Atomization energy at 298.15 K (kcal/mol): -1775.5473831531
Atomization enthalpy at 298.15 K (kcal/mol): -1785.623295166
Atomization free energy at 298.15 K (kcal/mol): -1641.9369118551