Molecule SMILES: CC12CC1(C)C1C(O)C21
Rotational constants A, B, C (GHz): 2.18164, 1.66549, 1.49098
Dipole moment mu (Debye): 1.6165
Isotropic polarizability alpha (Bohr^3): 82.04
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.3061
Electronic spatial extent r2 (Bohr^2): 1053.0504
Zero-point vibrational energy (Hartree): 0.18146
Internal energy at 0 K (Hartree): -387.049675
Internal energy at 298.15 K (Hartree): -387.040624
Enthalpy at 298.15 K (Hartree): -387.03968
Free energy at 298.15 K (Hartree): -387.082623
Heat capacity at 298.15 K (cal/mol K): 35.471
Atomization energy at 0 K (kcal/mol): -2012.825478796
Atomization energy at 298.15 K (kcal/mol): -2025.8105225331
Atomization enthalpy at 298.15 K (kcal/mol): -2037.665422561
Atomization free energy at 298.15 K (kcal/mol): -1870.8747853791