Molecule SMILES: CC1C(O)C2(CO2)C1=O
Rotational constants A, B, C (GHz): 2.40663, 1.58378, 1.12288
Dipole moment mu (Debye): 3.1105
Isotropic polarizability alpha (Bohr^3): 69.86
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0448
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 1101.6423
Zero-point vibrational energy (Hartree): 0.133316
Internal energy at 0 K (Hartree): -458.938881
Internal energy at 298.15 K (Hartree): -458.929842
Enthalpy at 298.15 K (Hartree): -458.928898
Free energy at 298.15 K (Hartree): -458.97301
Heat capacity at 298.15 K (cal/mol K): 32.633
Atomization energy at 0 K (kcal/mol): -1670.6347809521
Atomization energy at 298.15 K (kcal/mol): -1680.0718888031
Atomization enthalpy at 298.15 K (kcal/mol): -1689.5548048111
Atomization free energy at 298.15 K (kcal/mol): -1555.655051864