Molecule SMILES: CC1C=CC2C(O)C12C
Rotational constants A, B, C (GHz): 1.83932, 1.82181, 1.56321
Dipole moment mu (Debye): 1.5327
Isotropic polarizability alpha (Bohr^3): 82.89
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 1056.3284
Zero-point vibrational energy (Hartree): 0.182145
Internal energy at 0 K (Hartree): -387.089545
Internal energy at 298.15 K (Hartree): -387.080659
Enthalpy at 298.15 K (Hartree): -387.079715
Free energy at 298.15 K (Hartree): -387.122199
Heat capacity at 298.15 K (cal/mol K): 35.219
Atomization energy at 0 K (kcal/mol): -2037.8442626261
Atomization energy at 298.15 K (kcal/mol): -2050.9328453481
Atomization enthalpy at 298.15 K (kcal/mol): -2062.787745376
Atomization free energy at 298.15 K (kcal/mol): -1895.7090815631