Molecule SMILES: CC1C2CCC(O2)C1C
Rotational constants A, B, C (GHz): 2.19863, 1.76643, 1.43993
Dipole moment mu (Debye): 1.4546
Isotropic polarizability alpha (Bohr^3): 82.77
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.3184
Electronic spatial extent r2 (Bohr^2): 1070.6559
Zero-point vibrational energy (Hartree): 0.208471
Internal energy at 0 K (Hartree): -388.313132
Internal energy at 298.15 K (Hartree): -388.304767
Enthalpy at 298.15 K (Hartree): -388.303823
Free energy at 298.15 K (Hartree): -388.345827
Heat capacity at 298.15 K (cal/mol K): 33.707
Atomization energy at 0 K (kcal/mol): -2177.8044974951
Atomization energy at 298.15 K (kcal/mol): -2192.9971178941
Atomization enthalpy at 298.15 K (kcal/mol): -2206.038009932
Atomization free energy at 298.15 K (kcal/mol): -2022.3240825291