Molecule SMILES: CC1C=CC(O)C11CC1
Rotational constants A, B, C (GHz): 1.98459, 1.82629, 1.21403
Dipole moment mu (Debye): 1.7095
Isotropic polarizability alpha (Bohr^3): 83.41
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 1122.9916
Zero-point vibrational energy (Hartree): 0.182809
Internal energy at 0 K (Hartree): -387.088174
Internal energy at 298.15 K (Hartree): -387.079409
Enthalpy at 298.15 K (Hartree): -387.078464
Free energy at 298.15 K (Hartree): -387.122187
Heat capacity at 298.15 K (cal/mol K): 34.526
Atomization energy at 0 K (kcal/mol): -2036.983947787
Atomization energy at 298.15 K (kcal/mol): -2050.1484590981
Atomization enthalpy at 298.15 K (kcal/mol): -2062.002731617
Atomization free energy at 298.15 K (kcal/mol): -1895.7015514551