Molecule SMILES: OC1CCC2CC1C2=O
Rotational constants A, B, C (GHz): 2.23734, 1.6626, 1.4098
Dipole moment mu (Debye): 2.4625
Isotropic polarizability alpha (Bohr^3): 74.33
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0142
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1024.7894
Zero-point vibrational energy (Hartree): 0.161174
Internal energy at 0 K (Hartree): -423.040881
Internal energy at 298.15 K (Hartree): -423.033117
Enthalpy at 298.15 K (Hartree): -423.032173
Free energy at 298.15 K (Hartree): -423.07298
Heat capacity at 298.15 K (cal/mol K): 30.866
Atomization energy at 0 K (kcal/mol): -1870.9739318011
Atomization energy at 298.15 K (kcal/mol): -1882.9888466241
Atomization enthalpy at 298.15 K (kcal/mol): -1893.657754642
Atomization free energy at 298.15 K (kcal/mol): -1741.605421343