Molecule SMILES: CC12CC(C)(CO)C1O2
Rotational constants A, B, C (GHz): 3.18157, 1.12331, 1.04965
Dipole moment mu (Debye): 0.7269
Isotropic polarizability alpha (Bohr^3): 78.76
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3186
Electronic spatial extent r2 (Bohr^2): 1262.265
Zero-point vibrational energy (Hartree): 0.1799
Internal energy at 0 K (Hartree): -424.194479
Internal energy at 298.15 K (Hartree): -424.184757
Enthalpy at 298.15 K (Hartree): -424.183813
Free energy at 298.15 K (Hartree): -424.228473
Heat capacity at 298.15 K (cal/mol K): 36.802
Atomization energy at 0 K (kcal/mol): -1967.0154392691
Atomization energy at 298.15 K (kcal/mol): -1979.5787969581
Atomization enthalpy at 298.15 K (kcal/mol): -1991.433696986
Atomization free energy at 298.15 K (kcal/mol): -1825.4650965941