Molecule SMILES: CC1C2C=CCC(O)C12
Rotational constants A, B, C (GHz): 2.08878, 1.74604, 1.34546
Dipole moment mu (Debye): 1.0696
Isotropic polarizability alpha (Bohr^3): 83.32
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 1077.2495
Zero-point vibrational energy (Hartree): 0.183948
Internal energy at 0 K (Hartree): -387.08992
Internal energy at 298.15 K (Hartree): -387.081327
Enthalpy at 298.15 K (Hartree): -387.080383
Free energy at 298.15 K (Hartree): -387.122849
Heat capacity at 298.15 K (cal/mol K): 33.817
Atomization energy at 0 K (kcal/mol): -2038.0795785011
Atomization energy at 298.15 K (kcal/mol): -2051.3520213601
Atomization enthalpy at 298.15 K (kcal/mol): -2063.206921388
Atomization free energy at 298.15 K (kcal/mol): -1896.116962413