Molecule SMILES: CC12CC(C)(O)C1(C)O2
Rotational constants A, B, C (GHz): 2.38277, 1.45478, 1.29988
Dipole moment mu (Debye): 1.5717
Isotropic polarizability alpha (Bohr^3): 79.06
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 1136.1065
Zero-point vibrational energy (Hartree): 0.178573
Internal energy at 0 K (Hartree): -424.211326
Internal energy at 298.15 K (Hartree): -424.201306
Enthalpy at 298.15 K (Hartree): -424.200362
Free energy at 298.15 K (Hartree): -424.245154
Heat capacity at 298.15 K (cal/mol K): 38.267
Atomization energy at 0 K (kcal/mol): -1977.5870833921
Atomization energy at 298.15 K (kcal/mol): -1989.9634433991
Atomization enthalpy at 298.15 K (kcal/mol): -2001.818343427
Atomization free energy at 298.15 K (kcal/mol): -1835.9325742231