Molecule SMILES: CC1C=CC2(C)C(O)C12
Rotational constants A, B, C (GHz): 2.5289, 1.49241, 1.29123
Dipole moment mu (Debye): 1.6155
Isotropic polarizability alpha (Bohr^3): 83.54
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1118.0183
Zero-point vibrational energy (Hartree): 0.182267
Internal energy at 0 K (Hartree): -387.08952
Internal energy at 298.15 K (Hartree): -387.080631
Enthalpy at 298.15 K (Hartree): -387.079687
Free energy at 298.15 K (Hartree): -387.122212
Heat capacity at 298.15 K (cal/mol K): 35.215
Atomization energy at 0 K (kcal/mol): -2037.8285749011
Atomization energy at 298.15 K (kcal/mol): -2050.9152750961
Atomization enthalpy at 298.15 K (kcal/mol): -2062.770175124
Atomization free energy at 298.15 K (kcal/mol): -1895.7172391801