Molecule SMILES: CCOCC(C=O)C=O
Rotational constants A, B, C (GHz): 2.51439, 0.83202, 0.64826
Dipole moment mu (Debye): 2.5179
Isotropic polarizability alpha (Bohr^3): 74.76
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.0502
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 1710.9303
Zero-point vibrational energy (Hartree): 0.154532
Internal energy at 0 K (Hartree): -460.170604
Internal energy at 298.15 K (Hartree): -460.159904
Enthalpy at 298.15 K (Hartree): -460.15896
Free energy at 298.15 K (Hartree): -460.208289
Heat capacity at 298.15 K (cal/mol K): 35.507
Atomization energy at 0 K (kcal/mol): -1815.7004290451
Atomization energy at 298.15 K (kcal/mol): -1825.872349935
Atomization enthalpy at 298.15 K (kcal/mol): -1836.541257953
Atomization free energy at 298.15 K (kcal/mol): -1689.581160189