Molecule SMILES: CC1C2CC(C2O)C1C
Rotational constants A, B, C (GHz): 2.347, 1.42155, 1.29141
Dipole moment mu (Debye): 1.5644
Isotropic polarizability alpha (Bohr^3): 84.17
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 1158.9756
Zero-point vibrational energy (Hartree): 0.206756
Internal energy at 0 K (Hartree): -388.279269
Internal energy at 298.15 K (Hartree): -388.270361
Enthalpy at 298.15 K (Hartree): -388.269416
Free energy at 298.15 K (Hartree): -388.312008
Heat capacity at 298.15 K (cal/mol K): 35.841
Atomization energy at 0 K (kcal/mol): -2156.5551602281
Atomization energy at 298.15 K (kcal/mol): -2171.4070432401
Atomization enthalpy at 298.15 K (kcal/mol): -2184.447307769
Atomization free energy at 298.15 K (kcal/mol): -2001.1023556581