Molecule SMILES: CC12CC(C)(C1)O2
Rotational constants A, B, C (GHz): 5.90647, 2.07072, 2.06618
Dipole moment mu (Debye): 1.6818
Isotropic polarizability alpha (Bohr^3): 65.18
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.1023
HOMO-LUMO gap (Hartree): 0.329
Electronic spatial extent r2 (Bohr^2): 731.1213
Zero-point vibrational energy (Hartree): 0.146912
Internal energy at 0 K (Hartree): -309.670613
Internal energy at 298.15 K (Hartree): -309.663553
Enthalpy at 298.15 K (Hartree): -309.662609
Free energy at 298.15 K (Hartree): -309.700944
Heat capacity at 298.15 K (cal/mol K): 27.348
Atomization energy at 0 K (kcal/mol): -1582.999384048
Atomization energy at 298.15 K (kcal/mol): -1593.67833221
Atomization enthalpy at 298.15 K (kcal/mol): -1603.162503236
Atomization free energy at 298.15 K (kcal/mol): -1471.03169816