Molecule SMILES: OCCC(CO)OC=O
Rotational constants A, B, C (GHz): 1.67554, 1.05657, 0.71264
Dipole moment mu (Debye): 2.0708
Isotropic polarizability alpha (Bohr^3): 69.55
HOMO energy (Hartree): -0.2696
LUMO energy (Hartree): -0.0043
HOMO-LUMO gap (Hartree): 0.2653
Electronic spatial extent r2 (Bohr^2): 1573.4265
Zero-point vibrational energy (Hartree): 0.156453
Internal energy at 0 K (Hartree): -497.308738
Internal energy at 298.15 K (Hartree): -497.298183
Enthalpy at 298.15 K (Hartree): -497.297238
Free energy at 298.15 K (Hartree): -497.345793
Heat capacity at 298.15 K (cal/mol K): 36.105
Atomization energy at 0 K (kcal/mol): -1765.7049044881
Atomization energy at 298.15 K (kcal/mol): -1775.967186674
Atomization enthalpy at 298.15 K (kcal/mol): -1786.635467183
Atomization free energy at 298.15 K (kcal/mol): -1638.93428129