Molecule SMILES: CC1C(CO)C1C(C)=O
Rotational constants A, B, C (GHz): 2.57489, 1.05951, 0.97233
Dipole moment mu (Debye): 1.7027
Isotropic polarizability alpha (Bohr^3): 80.61
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1358.179
Zero-point vibrational energy (Hartree): 0.179959
Internal energy at 0 K (Hartree): -424.232914
Internal energy at 298.15 K (Hartree): -424.222316
Enthalpy at 298.15 K (Hartree): -424.221372
Free energy at 298.15 K (Hartree): -424.269083
Heat capacity at 298.15 K (cal/mol K): 37.724
Atomization energy at 0 K (kcal/mol): -1991.1337476841
Atomization energy at 298.15 K (kcal/mol): -2003.147407489
Atomization enthalpy at 298.15 K (kcal/mol): -2015.002307517
Atomization free energy at 298.15 K (kcal/mol): -1850.9482370841