Molecule SMILES: CC12CC(O)(C1)CC=C2
Rotational constants A, B, C (GHz): 2.59397, 1.68213, 1.23148
Dipole moment mu (Debye): 1.2757
Isotropic polarizability alpha (Bohr^3): 83.13
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 1083.3516
Zero-point vibrational energy (Hartree): 0.183076
Internal energy at 0 K (Hartree): -387.097468
Internal energy at 298.15 K (Hartree): -387.089301
Enthalpy at 298.15 K (Hartree): -387.088357
Free energy at 298.15 K (Hartree): -387.129194
Heat capacity at 298.15 K (cal/mol K): 34.067
Atomization energy at 0 K (kcal/mol): -2042.816016433
Atomization energy at 298.15 K (kcal/mol): -2056.355778126
Atomization enthalpy at 298.15 K (kcal/mol): -2068.210678154
Atomization free energy at 298.15 K (kcal/mol): -1900.098507018