Molecule SMILES: CC1C=CC(C)(O)C1O
Rotational constants A, B, C (GHz): 2.59269, 1.40927, 1.1847
Dipole moment mu (Debye): 2.6243
Isotropic polarizability alpha (Bohr^3): 79.51
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2617
Electronic spatial extent r2 (Bohr^2): 1157.4947
Zero-point vibrational energy (Hartree): 0.180737
Internal energy at 0 K (Hartree): -424.240951
Internal energy at 298.15 K (Hartree): -424.231222
Enthalpy at 298.15 K (Hartree): -424.230278
Free energy at 298.15 K (Hartree): -424.274793
Heat capacity at 298.15 K (cal/mol K): 37.451
Atomization energy at 0 K (kcal/mol): -1996.1770375171
Atomization energy at 298.15 K (kcal/mol): -2008.7360026431
Atomization enthalpy at 298.15 K (kcal/mol): -2020.590902671
Atomization free energy at 298.15 K (kcal/mol): -1854.5313134741