Molecule SMILES: CC1C2C=C(C)C(O)C12
Rotational constants A, B, C (GHz): 2.36182, 1.53792, 1.30784
Dipole moment mu (Debye): 1.3823
Isotropic polarizability alpha (Bohr^3): 84.2
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 1113.2297
Zero-point vibrational energy (Hartree): 0.182085
Internal energy at 0 K (Hartree): -387.090112
Internal energy at 298.15 K (Hartree): -387.080912
Enthalpy at 298.15 K (Hartree): -387.079968
Free energy at 298.15 K (Hartree): -387.123454
Heat capacity at 298.15 K (cal/mol K): 35.323
Atomization energy at 0 K (kcal/mol): -2038.200060229
Atomization energy at 298.15 K (kcal/mol): -2051.0916051251
Atomization enthalpy at 298.15 K (kcal/mol): -2062.946505153
Atomization free energy at 298.15 K (kcal/mol): -1896.4966053581