Molecule SMILES: CC1C2C=CC(O)C12C
Rotational constants A, B, C (GHz): 1.80652, 1.77879, 1.57251
Dipole moment mu (Debye): 1.6864
Isotropic polarizability alpha (Bohr^3): 82.91
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2339
Electronic spatial extent r2 (Bohr^2): 1064.8136
Zero-point vibrational energy (Hartree): 0.182417
Internal energy at 0 K (Hartree): -387.088049
Internal energy at 298.15 K (Hartree): -387.079098
Enthalpy at 298.15 K (Hartree): -387.078154
Free energy at 298.15 K (Hartree): -387.12081
Heat capacity at 298.15 K (cal/mol K): 35.289
Atomization energy at 0 K (kcal/mol): -2036.9055091621
Atomization energy at 298.15 K (kcal/mol): -2049.9533037991
Atomization enthalpy at 298.15 K (kcal/mol): -2061.808203827
Atomization free energy at 298.15 K (kcal/mol): -1894.8374715621