Molecule SMILES: CC12CC(C1)C2(C)CO
Rotational constants A, B, C (GHz): 2.42338, 1.30111, 1.27227
Dipole moment mu (Debye): 1.502
Isotropic polarizability alpha (Bohr^3): 85.76
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.3265
Electronic spatial extent r2 (Bohr^2): 1189.0483
Zero-point vibrational energy (Hartree): 0.205068
Internal energy at 0 K (Hartree): -388.237306
Internal energy at 298.15 K (Hartree): -388.227706
Enthalpy at 298.15 K (Hartree): -388.226762
Free energy at 298.15 K (Hartree): -388.27122
Heat capacity at 298.15 K (cal/mol K): 37.329
Atomization energy at 0 K (kcal/mol): -2130.2230000611
Atomization energy at 298.15 K (kcal/mol): -2144.6406468451
Atomization enthalpy at 298.15 K (kcal/mol): -2157.681538883
Atomization free energy at 298.15 K (kcal/mol): -1975.5075185661