Molecule SMILES: CC1=CC2CC2(O)C1=O
Rotational constants A, B, C (GHz): 2.72425, 1.63008, 1.15574
Dipole moment mu (Debye): 2.7027
Isotropic polarizability alpha (Bohr^3): 75.38
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0561
HOMO-LUMO gap (Hartree): 0.1878
Electronic spatial extent r2 (Bohr^2): 1068.3923
Zero-point vibrational energy (Hartree): 0.135041
Internal energy at 0 K (Hartree): -421.848496
Internal energy at 298.15 K (Hartree): -421.840103
Enthalpy at 298.15 K (Hartree): -421.839158
Free energy at 298.15 K (Hartree): -421.88124
Heat capacity at 298.15 K (cal/mol K): 31.842
Atomization energy at 0 K (kcal/mol): -1750.5932327501
Atomization energy at 298.15 K (kcal/mol): -1760.4363389241
Atomization enthalpy at 298.15 K (kcal/mol): -1769.918627423
Atomization free energy at 298.15 K (kcal/mol): -1635.0004273691