Molecule SMILES: CC12CC1C1(CC1O)C2
Rotational constants A, B, C (GHz): 3.59839, 1.15181, 1.00912
Dipole moment mu (Debye): 1.7265
Isotropic polarizability alpha (Bohr^3): 83.62
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.3086
Electronic spatial extent r2 (Bohr^2): 1255.7814
Zero-point vibrational energy (Hartree): 0.18133
Internal energy at 0 K (Hartree): -387.04495
Internal energy at 298.15 K (Hartree): -387.035938
Enthalpy at 298.15 K (Hartree): -387.034993
Free energy at 298.15 K (Hartree): -387.078307
Heat capacity at 298.15 K (cal/mol K): 35.121
Atomization energy at 0 K (kcal/mol): -2009.860498771
Atomization energy at 298.15 K (kcal/mol): -2022.8700153591
Atomization enthalpy at 298.15 K (kcal/mol): -2034.724287878
Atomization free energy at 298.15 K (kcal/mol): -1868.1664565351