Molecule SMILES: OCCC(O)COC=O
Rotational constants A, B, C (GHz): 5.79778, 0.58198, 0.54954
Dipole moment mu (Debye): 4.6603
Isotropic polarizability alpha (Bohr^3): 70.21
HOMO energy (Hartree): -0.2718
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2847
Electronic spatial extent r2 (Bohr^2): 1931.565
Zero-point vibrational energy (Hartree): 0.156348
Internal energy at 0 K (Hartree): -497.307541
Internal energy at 298.15 K (Hartree): -497.297023
Enthalpy at 298.15 K (Hartree): -497.296079
Free energy at 298.15 K (Hartree): -497.344242
Heat capacity at 298.15 K (cal/mol K): 36.197
Atomization energy at 0 K (kcal/mol): -1764.9537762151
Atomization energy at 298.15 K (kcal/mol): -1775.2392762341
Atomization enthalpy at 298.15 K (kcal/mol): -1785.9081842521
Atomization free energy at 298.15 K (kcal/mol): -1637.9610148311