Molecule SMILES: O=CC12COC1CO2
Rotational constants A, B, C (GHz): 3.57821, 2.0024, 1.57271
Dipole moment mu (Debye): 1.9482
Isotropic polarizability alpha (Bohr^3): 58.07
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.0524
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 804.7587
Zero-point vibrational energy (Hartree): 0.106152
Internal energy at 0 K (Hartree): -419.630286
Internal energy at 298.15 K (Hartree): -419.623433
Enthalpy at 298.15 K (Hartree): -419.622489
Free energy at 298.15 K (Hartree): -419.661647
Heat capacity at 298.15 K (cal/mol K): 24.784
Atomization energy at 0 K (kcal/mol): -1381.1793119591
Atomization energy at 298.15 K (kcal/mol): -1389.321868743
Atomization enthalpy at 298.15 K (kcal/mol): -1397.026424245
Atomization free energy at 298.15 K (kcal/mol): -1286.9607181361