Molecule SMILES: CC1CC(C)(CO)C=C1
Rotational constants A, B, C (GHz): 3.16109, 0.99554, 0.98998
Dipole moment mu (Debye): 1.2958
Isotropic polarizability alpha (Bohr^3): 87.61
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 1377.207
Zero-point vibrational energy (Hartree): 0.204905
Internal energy at 0 K (Hartree): -388.306209
Internal energy at 298.15 K (Hartree): -388.296234
Enthalpy at 298.15 K (Hartree): -388.29529
Free energy at 298.15 K (Hartree): -388.340809
Heat capacity at 298.15 K (cal/mol K): 37.957
Atomization energy at 0 K (kcal/mol): -2173.4602526881
Atomization energy at 298.15 K (kcal/mol): -2187.6425835971
Atomization enthalpy at 298.15 K (kcal/mol): -2200.683475635
Atomization free energy at 298.15 K (kcal/mol): -2019.1752423671