Molecule SMILES: CC1=CC2(C)C(O)C2C1
Rotational constants A, B, C (GHz): 2.42685, 1.41717, 1.19603
Dipole moment mu (Debye): 1.7873
Isotropic polarizability alpha (Bohr^3): 84.77
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2328
Electronic spatial extent r2 (Bohr^2): 1177.8799
Zero-point vibrational energy (Hartree): 0.181723
Internal energy at 0 K (Hartree): -387.097505
Internal energy at 298.15 K (Hartree): -387.088371
Enthalpy at 298.15 K (Hartree): -387.087427
Free energy at 298.15 K (Hartree): -387.130611
Heat capacity at 298.15 K (cal/mol K): 35.592
Atomization energy at 0 K (kcal/mol): -2042.8392342661
Atomization energy at 298.15 K (kcal/mol): -2055.7721947561
Atomization enthalpy at 298.15 K (kcal/mol): -2067.627094784
Atomization free energy at 298.15 K (kcal/mol): -1900.9876872711