Molecule SMILES: COCC(OC=O)C=O
Rotational constants A, B, C (GHz): 2.27143, 1.14473, 0.94795
Dipole moment mu (Debye): 4.4706
Isotropic polarizability alpha (Bohr^3): 66.96
HOMO energy (Hartree): -0.2687
LUMO energy (Hartree): -0.045
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1290.7996
Zero-point vibrational energy (Hartree): 0.131849
Internal energy at 0 K (Hartree): -496.106475
Internal energy at 298.15 K (Hartree): -496.096466
Enthalpy at 298.15 K (Hartree): -496.095522
Free energy at 298.15 K (Hartree): -496.142706
Heat capacity at 298.15 K (cal/mol K): 33.354
Atomization energy at 0 K (kcal/mol): -1639.1256715351
Atomization energy at 298.15 K (kcal/mol): -1647.953468147
Atomization enthalpy at 298.15 K (kcal/mol): -1657.436384155
Atomization free energy at 298.15 K (kcal/mol): -1525.208942693