Molecule SMILES: CC1=CC2CC1C2=O
Rotational constants A, B, C (GHz): 3.45855, 1.94218, 1.70162
Dipole moment mu (Debye): 2.5706
Isotropic polarizability alpha (Bohr^3): 71.02
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2411
Electronic spatial extent r2 (Bohr^2): 836.0759
Zero-point vibrational energy (Hartree): 0.130923
Internal energy at 0 K (Hartree): -346.600778
Internal energy at 298.15 K (Hartree): -346.593907
Enthalpy at 298.15 K (Hartree): -346.592963
Free energy at 298.15 K (Hartree): -346.631685
Heat capacity at 298.15 K (cal/mol K): 26.649
Atomization energy at 0 K (kcal/mol): -1635.671861999
Atomization energy at 298.15 K (kcal/mol): -1645.5814841271
Atomization enthalpy at 298.15 K (kcal/mol): -1654.472031639
Atomization free energy at 298.15 K (kcal/mol): -1528.3094646621