Molecule SMILES: OCCOCC(O)C=O
Rotational constants A, B, C (GHz): 3.86437, 0.66754, 0.62616
Dipole moment mu (Debye): 1.505
Isotropic polarizability alpha (Bohr^3): 69.38
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): -0.0427
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1772.6849
Zero-point vibrational energy (Hartree): 0.156265
Internal energy at 0 K (Hartree): -497.284238
Internal energy at 298.15 K (Hartree): -497.273962
Enthalpy at 298.15 K (Hartree): -497.273018
Free energy at 298.15 K (Hartree): -497.321372
Heat capacity at 298.15 K (cal/mol K): 35.62
Atomization energy at 0 K (kcal/mol): -1750.3309339881
Atomization energy at 298.15 K (kcal/mol): -1760.768291185
Atomization enthalpy at 298.15 K (kcal/mol): -1771.437199203
Atomization free energy at 298.15 K (kcal/mol): -1623.6098840011