Molecule SMILES: CC1C2C(O)C2(O)C1=O
Rotational constants A, B, C (GHz): 2.07266, 1.75852, 1.21841
Dipole moment mu (Debye): 1.9151
Isotropic polarizability alpha (Bohr^3): 70.18
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1063.9738
Zero-point vibrational energy (Hartree): 0.133725
Internal energy at 0 K (Hartree): -458.943856
Internal energy at 298.15 K (Hartree): -458.934843
Enthalpy at 298.15 K (Hartree): -458.933899
Free energy at 298.15 K (Hartree): -458.977323
Heat capacity at 298.15 K (cal/mol K): 33.563
Atomization energy at 0 K (kcal/mol): -1673.7566382271
Atomization energy at 298.15 K (kcal/mol): -1683.210061312
Atomization enthalpy at 298.15 K (kcal/mol): -1692.69297732
Atomization free energy at 298.15 K (kcal/mol): -1558.361498181