Molecule SMILES: OC1CNC2CC2C1=O
Rotational constants A, B, C (GHz): 2.13741, 1.89467, 1.3725
Dipole moment mu (Debye): 4.8194
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 996.7189
Zero-point vibrational energy (Hartree): 0.149714
Internal energy at 0 K (Hartree): -439.07967
Internal energy at 298.15 K (Hartree): -439.071955
Enthalpy at 298.15 K (Hartree): -439.071011
Free energy at 298.15 K (Hartree): -439.11177
Heat capacity at 298.15 K (cal/mol K): 30.595
Atomization energy at 0 K (kcal/mol): -1746.7102070581
Atomization energy at 298.15 K (kcal/mol): -1757.866689569
Atomization enthalpy at 298.15 K (kcal/mol): -1767.942601582
Atomization free energy at 298.15 K (kcal/mol): -1623.719698076