Molecule SMILES: CC12CC3CC1(C)C3O2
Rotational constants A, B, C (GHz): 2.22316, 2.06472, 1.58491
Dipole moment mu (Debye): 1.5117
Isotropic polarizability alpha (Bohr^3): 81.38
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0891
HOMO-LUMO gap (Hartree): 0.3238
Electronic spatial extent r2 (Bohr^2): 981.8983
Zero-point vibrational energy (Hartree): 0.183102
Internal energy at 0 K (Hartree): -387.067985
Internal energy at 298.15 K (Hartree): -387.060097
Enthalpy at 298.15 K (Hartree): -387.059153
Free energy at 298.15 K (Hartree): -387.099605
Heat capacity at 298.15 K (cal/mol K): 32.52
Atomization energy at 0 K (kcal/mol): -2024.3151685861
Atomization energy at 298.15 K (kcal/mol): -2038.0300052901
Atomization enthalpy at 298.15 K (kcal/mol): -2049.884905318
Atomization free energy at 298.15 K (kcal/mol): -1881.5311432171