Molecule SMILES: C1C2(CO1)COC2=O
Rotational constants A, B, C (GHz): 3.8494, 1.76958, 1.48631
Dipole moment mu (Debye): 3.2823
Isotropic polarizability alpha (Bohr^3): 57.02
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): -0.0071
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 841.3535
Zero-point vibrational energy (Hartree): 0.107643
Internal energy at 0 K (Hartree): -419.670101
Internal energy at 298.15 K (Hartree): -419.66327
Enthalpy at 298.15 K (Hartree): -419.662326
Free energy at 298.15 K (Hartree): -419.70172
Heat capacity at 298.15 K (cal/mol K): 24.257
Atomization energy at 0 K (kcal/mol): -1406.1635827941
Atomization energy at 298.15 K (kcal/mol): -1414.319944776
Atomization enthalpy at 298.15 K (kcal/mol): -1422.024500278
Atomization free energy at 298.15 K (kcal/mol): -1312.1068862931