Molecule SMILES: CC1C2CCC2C1=O
Rotational constants A, B, C (GHz): 2.82911, 2.20833, 1.54423
Dipole moment mu (Debye): 2.8036
Isotropic polarizability alpha (Bohr^3): 71.4
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 883.8442
Zero-point vibrational energy (Hartree): 0.153832
Internal energy at 0 K (Hartree): -347.80129
Internal energy at 298.15 K (Hartree): -347.793685
Enthalpy at 298.15 K (Hartree): -347.79274
Free energy at 298.15 K (Hartree): -347.833491
Heat capacity at 298.15 K (cal/mol K): 28.595
Atomization energy at 0 K (kcal/mol): -1761.152326693
Atomization energy at 298.15 K (kcal/mol): -1772.378462703
Atomization enthalpy at 298.15 K (kcal/mol): -1782.454374716
Atomization free energy at 298.15 K (kcal/mol): -1641.23096423