Molecule SMILES: CC1C=CCC2C(O)C12
Rotational constants A, B, C (GHz): 2.19399, 1.75824, 1.38045
Dipole moment mu (Debye): 1.7697
Isotropic polarizability alpha (Bohr^3): 83.2
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 1061.8565
Zero-point vibrational energy (Hartree): 0.184079
Internal energy at 0 K (Hartree): -387.089908
Internal energy at 298.15 K (Hartree): -387.081555
Enthalpy at 298.15 K (Hartree): -387.080611
Free energy at 298.15 K (Hartree): -387.122292
Heat capacity at 298.15 K (cal/mol K): 33.521
Atomization energy at 0 K (kcal/mol): -2038.072048393
Atomization energy at 298.15 K (kcal/mol): -2051.4950934121
Atomization enthalpy at 298.15 K (kcal/mol): -2063.34999344
Atomization free energy at 298.15 K (kcal/mol): -1895.7674399001