Molecule SMILES: CC1=CCC2(O)CC1C2
Rotational constants A, B, C (GHz): 3.45698, 1.32574, 1.14191
Dipole moment mu (Debye): 1.2866
Isotropic polarizability alpha (Bohr^3): 83.97
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2523
Electronic spatial extent r2 (Bohr^2): 1148.6381
Zero-point vibrational energy (Hartree): 0.18336
Internal energy at 0 K (Hartree): -387.099828
Internal energy at 298.15 K (Hartree): -387.091587
Enthalpy at 298.15 K (Hartree): -387.090643
Free energy at 298.15 K (Hartree): -387.131865
Heat capacity at 298.15 K (cal/mol K): 33.703
Atomization energy at 0 K (kcal/mol): -2044.2969376731
Atomization energy at 298.15 K (kcal/mol): -2057.7902637001
Atomization enthalpy at 298.15 K (kcal/mol): -2069.645163728
Atomization free energy at 298.15 K (kcal/mol): -1901.7745835571