Molecule SMILES: OC1CC2CC(=O)C2C1
Rotational constants A, B, C (GHz): 2.50236, 1.63182, 1.46009
Dipole moment mu (Debye): 2.968
Isotropic polarizability alpha (Bohr^3): 74.6
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.0116
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 997.1215
Zero-point vibrational energy (Hartree): 0.160259
Internal energy at 0 K (Hartree): -423.05063
Internal energy at 298.15 K (Hartree): -423.042832
Enthalpy at 298.15 K (Hartree): -423.041888
Free energy at 298.15 K (Hartree): -423.082782
Heat capacity at 298.15 K (cal/mol K): 31.056
Atomization energy at 0 K (kcal/mol): -1877.0915170421
Atomization energy at 298.15 K (kcal/mol): -1889.085096559
Atomization enthalpy at 298.15 K (kcal/mol): -1899.754004577
Atomization free energy at 298.15 K (kcal/mol): -1747.756264561