Molecule SMILES: CC1C=CC2(O)CC12C
Rotational constants A, B, C (GHz): 2.45985, 1.62597, 1.22069
Dipole moment mu (Debye): 1.1903
Isotropic polarizability alpha (Bohr^3): 83.31
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2433
Electronic spatial extent r2 (Bohr^2): 1112.3295
Zero-point vibrational energy (Hartree): 0.181364
Internal energy at 0 K (Hartree): -387.091697
Internal energy at 298.15 K (Hartree): -387.082533
Enthalpy at 298.15 K (Hartree): -387.081589
Free energy at 298.15 K (Hartree): -387.124676
Heat capacity at 298.15 K (cal/mol K): 36.023
Atomization energy at 0 K (kcal/mol): -2039.1946619941
Atomization energy at 298.15 K (kcal/mol): -2052.1087972141
Atomization enthalpy at 298.15 K (kcal/mol): -2063.963697242
Atomization free energy at 298.15 K (kcal/mol): -1897.2634213561