Molecule SMILES: O=CCC1CC1C=O
Rotational constants A, B, C (GHz): 4.97144, 0.9454, 0.8688
Dipole moment mu (Debye): 2.3916
Isotropic polarizability alpha (Bohr^3): 67.52
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): -0.0366
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1276.8454
Zero-point vibrational energy (Hartree): 0.127961
Internal energy at 0 K (Hartree): -383.743701
Internal energy at 298.15 K (Hartree): -383.73527
Enthalpy at 298.15 K (Hartree): -383.734326
Free energy at 298.15 K (Hartree): -383.778039
Heat capacity at 298.15 K (cal/mol K): 29.015
Atomization energy at 0 K (kcal/mol): -1588.681478043
Atomization energy at 298.15 K (kcal/mol): -1597.611558622
Atomization enthalpy at 298.15 K (kcal/mol): -1606.502106134
Atomization free energy at 298.15 K (kcal/mol): -1483.216040413