Molecule SMILES: CC1CC(C)(CO)C1O
Rotational constants A, B, C (GHz): 2.15704, 1.22541, 1.15713
Dipole moment mu (Debye): 1.5799
Isotropic polarizability alpha (Bohr^3): 81.23
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0604
HOMO-LUMO gap (Hartree): 0.3086
Electronic spatial extent r2 (Bohr^2): 1267.7392
Zero-point vibrational energy (Hartree): 0.203454
Internal energy at 0 K (Hartree): -425.413314
Internal energy at 298.15 K (Hartree): -425.402646
Enthalpy at 298.15 K (Hartree): -425.401702
Free energy at 298.15 K (Hartree): -425.448469
Heat capacity at 298.15 K (cal/mol K): 39.882
Atomization energy at 0 K (kcal/mol): -2103.9937513701
Atomization energy at 298.15 K (kcal/mol): -2117.7405910331
Atomization enthalpy at 298.15 K (kcal/mol): -2130.781483071
Atomization free energy at 298.15 K (kcal/mol): -1949.8009848721