Molecule SMILES: CC1C(O)C(C)=CC1=O
Rotational constants A, B, C (GHz): 2.32832, 1.54614, 1.01081
Dipole moment mu (Debye): 4.5843
Isotropic polarizability alpha (Bohr^3): 79.4
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.0411
HOMO-LUMO gap (Hartree): 0.1907
Electronic spatial extent r2 (Bohr^2): 1191.9669
Zero-point vibrational energy (Hartree): 0.157805
Internal energy at 0 K (Hartree): -423.069449
Internal energy at 298.15 K (Hartree): -423.059893
Enthalpy at 298.15 K (Hartree): -423.058949
Free energy at 298.15 K (Hartree): -423.104149
Heat capacity at 298.15 K (cal/mol K): 34.763
Atomization energy at 0 K (kcal/mol): -1888.9006089131
Atomization energy at 298.15 K (kcal/mol): -1899.791027608
Atomization enthalpy at 298.15 K (kcal/mol): -1910.459935626
Atomization free energy at 298.15 K (kcal/mol): -1761.164249364