Molecule SMILES: CC12CC(C)(O1)C1CC21
Rotational constants A, B, C (GHz): 2.52224, 1.8411, 1.37189
Dipole moment mu (Debye): 1.5197
Isotropic polarizability alpha (Bohr^3): 81.79
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0935
HOMO-LUMO gap (Hartree): 0.3383
Electronic spatial extent r2 (Bohr^2): 1039.4786
Zero-point vibrational energy (Hartree): 0.182413
Internal energy at 0 K (Hartree): -387.065401
Internal energy at 298.15 K (Hartree): -387.05733
Enthalpy at 298.15 K (Hartree): -387.056386
Free energy at 298.15 K (Hartree): -387.097155
Heat capacity at 298.15 K (cal/mol K): 33.422
Atomization energy at 0 K (kcal/mol): -2022.6936853301
Atomization energy at 298.15 K (kcal/mol): -2036.293687887
Atomization enthalpy at 298.15 K (kcal/mol): -2048.148587915
Atomization free energy at 298.15 K (kcal/mol): -1879.993746167