Molecule SMILES: CC12C3C=CC1C(O)C23
Rotational constants A, B, C (GHz): 2.32412, 1.87732, 1.42498
Dipole moment mu (Debye): 0.9048
Isotropic polarizability alpha (Bohr^3): 79.59
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 997.9452
Zero-point vibrational energy (Hartree): 0.159964
Internal energy at 0 K (Hartree): -385.861034
Internal energy at 298.15 K (Hartree): -385.853316
Enthalpy at 298.15 K (Hartree): -385.852372
Free energy at 298.15 K (Hartree): -385.892677
Heat capacity at 298.15 K (cal/mol K): 31.391
Atomization energy at 0 K (kcal/mol): -1894.7941734411
Atomization energy at 298.15 K (kcal/mol): -1906.8385811871
Atomization enthalpy at 298.15 K (kcal/mol): -1917.507489205
Atomization free energy at 298.15 K (kcal/mol): -1765.3955425511