Molecule SMILES: CC1(O)CC=CC11CO1
Rotational constants A, B, C (GHz): 2.15657, 1.88609, 1.38604
Dipole moment mu (Debye): 3.0304
Isotropic polarizability alpha (Bohr^3): 76.69
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2486
Electronic spatial extent r2 (Bohr^2): 1018.304
Zero-point vibrational energy (Hartree): 0.157899
Internal energy at 0 K (Hartree): -423.013099
Internal energy at 298.15 K (Hartree): -423.00456
Enthalpy at 298.15 K (Hartree): -423.003616
Free energy at 298.15 K (Hartree): -423.045664
Heat capacity at 298.15 K (cal/mol K): 33.635
Atomization energy at 0 K (kcal/mol): -1853.5404767631
Atomization energy at 298.15 K (kcal/mol): -1865.0690721111
Atomization enthalpy at 298.15 K (kcal/mol): -1875.737980129
Atomization free energy at 298.15 K (kcal/mol): -1724.4643854991