Molecule SMILES: CC12C=CC3C1C(O)C23
Rotational constants A, B, C (GHz): 3.03404, 1.76038, 1.29701
Dipole moment mu (Debye): 1.3587
Isotropic polarizability alpha (Bohr^3): 79.54
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): 0.0087
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 997.0306
Zero-point vibrational energy (Hartree): 0.15951
Internal energy at 0 K (Hartree): -385.831402
Internal energy at 298.15 K (Hartree): -385.823815
Enthalpy at 298.15 K (Hartree): -385.822871
Free energy at 298.15 K (Hartree): -385.862723
Heat capacity at 298.15 K (cal/mol K): 31.432
Atomization energy at 0 K (kcal/mol): -1876.1998267531
Atomization energy at 298.15 K (kcal/mol): -1888.3264381781
Atomization enthalpy at 298.15 K (kcal/mol): -1898.995346196
Atomization free energy at 298.15 K (kcal/mol): -1746.5991379651