Molecule SMILES: CC1C2CC3C(O2)C13O
Rotational constants A, B, C (GHz): 2.30569, 2.03152, 1.51764
Dipole moment mu (Debye): 2.4949
Isotropic polarizability alpha (Bohr^3): 72.68
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0666
HOMO-LUMO gap (Hartree): 0.2912
Electronic spatial extent r2 (Bohr^2): 951.7484
Zero-point vibrational energy (Hartree): 0.160719
Internal energy at 0 K (Hartree): -423.019049
Internal energy at 298.15 K (Hartree): -423.011591
Enthalpy at 298.15 K (Hartree): -423.010647
Free energy at 298.15 K (Hartree): -423.050379
Heat capacity at 298.15 K (cal/mol K): 30.713
Atomization energy at 0 K (kcal/mol): -1857.2741553131
Atomization energy at 298.15 K (kcal/mol): -1869.4810878901
Atomization enthalpy at 298.15 K (kcal/mol): -1880.149995908
Atomization free energy at 298.15 K (kcal/mol): -1727.4230904341