Molecule SMILES: CC1=CC2CC(O)(C2)C1
Rotational constants A, B, C (GHz): 2.83913, 1.45819, 1.14923
Dipole moment mu (Debye): 1.4264
Isotropic polarizability alpha (Bohr^3): 84.04
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 1143.7232
Zero-point vibrational energy (Hartree): 0.183352
Internal energy at 0 K (Hartree): -387.099471
Internal energy at 298.15 K (Hartree): -387.091245
Enthalpy at 298.15 K (Hartree): -387.090301
Free energy at 298.15 K (Hartree): -387.131501
Heat capacity at 298.15 K (cal/mol K): 33.734
Atomization energy at 0 K (kcal/mol): -2044.0729169601
Atomization energy at 298.15 K (kcal/mol): -2057.5756556221
Atomization enthalpy at 298.15 K (kcal/mol): -2069.43055565
Atomization free energy at 298.15 K (kcal/mol): -1901.5461702811