Molecule SMILES: CC1CC(CO)=CC1C
Rotational constants A, B, C (GHz): 3.08972, 0.99475, 0.82013
Dipole moment mu (Debye): 1.4813
Isotropic polarizability alpha (Bohr^3): 88.34
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 1487.9502
Zero-point vibrational energy (Hartree): 0.205118
Internal energy at 0 K (Hartree): -388.307067
Internal energy at 298.15 K (Hartree): -388.29701
Enthalpy at 298.15 K (Hartree): -388.296066
Free energy at 298.15 K (Hartree): -388.341893
Heat capacity at 298.15 K (cal/mol K): 37.707
Atomization energy at 0 K (kcal/mol): -2173.9986554101
Atomization energy at 298.15 K (kcal/mol): -2188.1295305811
Atomization enthalpy at 298.15 K (kcal/mol): -2201.170422619
Atomization free energy at 298.15 K (kcal/mol): -2019.8554621231