Molecule SMILES: C1C2C=CC3CC(O3)C12
Rotational constants A, B, C (GHz): 2.64216, 2.02678, 1.50257
Dipole moment mu (Debye): 1.6029
Isotropic polarizability alpha (Bohr^3): 79.73
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 935.3266
Zero-point vibrational energy (Hartree): 0.162757
Internal energy at 0 K (Hartree): -385.868618
Internal energy at 298.15 K (Hartree): -385.86194
Enthalpy at 298.15 K (Hartree): -385.860996
Free energy at 298.15 K (Hartree): -385.899229
Heat capacity at 298.15 K (cal/mol K): 28.349
Atomization energy at 0 K (kcal/mol): -1899.5532016971
Atomization energy at 298.15 K (kcal/mol): -1912.2502188031
Atomization enthalpy at 298.15 K (kcal/mol): -1922.919126821
Atomization free energy at 298.15 K (kcal/mol): -1769.5069815191