Molecule SMILES: CC1C(O)C=CC1=O
Rotational constants A, B, C (GHz): 3.23095, 2.02397, 1.36415
Dipole moment mu (Debye): 4.0231
Isotropic polarizability alpha (Bohr^3): 66.89
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0498
HOMO-LUMO gap (Hartree): 0.189
Electronic spatial extent r2 (Bohr^2): 888.8939
Zero-point vibrational energy (Hartree): 0.130199
Internal energy at 0 K (Hartree): -383.770628
Internal energy at 298.15 K (Hartree): -383.762753
Enthalpy at 298.15 K (Hartree): -383.761808
Free energy at 298.15 K (Hartree): -383.803888
Heat capacity at 298.15 K (cal/mol K): 28.764
Atomization energy at 0 K (kcal/mol): -1605.578412886
Atomization energy at 298.15 K (kcal/mol): -1614.857388469
Atomization enthalpy at 298.15 K (kcal/mol): -1623.747308472
Atomization free energy at 298.15 K (kcal/mol): -1499.436520554