Molecule SMILES: CC1C(O)C=CC11CC1
Rotational constants A, B, C (GHz): 2.51958, 1.53978, 1.15312
Dipole moment mu (Debye): 1.6281
Isotropic polarizability alpha (Bohr^3): 84.45
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 1139.0979
Zero-point vibrational energy (Hartree): 0.182957
Internal energy at 0 K (Hartree): -387.089076
Internal energy at 298.15 K (Hartree): -387.080367
Enthalpy at 298.15 K (Hartree): -387.079423
Free energy at 298.15 K (Hartree): -387.122072
Heat capacity at 298.15 K (cal/mol K): 34.622
Atomization energy at 0 K (kcal/mol): -2037.549960905
Atomization energy at 298.15 K (kcal/mol): -2050.7496127201
Atomization enthalpy at 298.15 K (kcal/mol): -2062.604512748
Atomization free energy at 298.15 K (kcal/mol): -1895.62938792