Molecule SMILES: C(C=O)OC=O
Rotational constants A, B, C (GHz): 20.75251, 1.47057, 1.44259
Dipole moment mu (Debye): 1.8826
Isotropic polarizability alpha (Bohr^3): 41.52
HOMO energy (Hartree): -0.2773
LUMO energy (Hartree): -0.0513
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 751.1914
Zero-point vibrational energy (Hartree): 0.070248
Internal energy at 0 K (Hartree): -342.324182
Internal energy at 298.15 K (Hartree): -342.31767
Enthalpy at 298.15 K (Hartree): -342.316725
Free energy at 298.15 K (Hartree): -342.355599
Heat capacity at 298.15 K (cal/mol K): 20.074
Atomization energy at 0 K (kcal/mol): -997.135018833
Atomization energy at 298.15 K (kcal/mol): -1001.936090192
Atomization enthalpy at 298.15 K (kcal/mol): -1007.269289183
Atomization free energy at 298.15 K (kcal/mol): -934.576764096