Molecule SMILES: C1CC2C=CC3C(O1)C23
Rotational constants A, B, C (GHz): 2.74327, 2.02465, 1.5968
Dipole moment mu (Debye): 1.3579
Isotropic polarizability alpha (Bohr^3): 78.18
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 909.1913
Zero-point vibrational energy (Hartree): 0.163238
Internal energy at 0 K (Hartree): -385.883994
Internal energy at 298.15 K (Hartree): -385.87743
Enthalpy at 298.15 K (Hartree): -385.876486
Free energy at 298.15 K (Hartree): -385.914649
Heat capacity at 298.15 K (cal/mol K): 27.684
Atomization energy at 0 K (kcal/mol): -1909.201780081
Atomization energy at 298.15 K (kcal/mol): -1921.9703332131
Atomization enthalpy at 298.15 K (kcal/mol): -1932.639241231
Atomization free energy at 298.15 K (kcal/mol): -1779.1831702991