Molecule SMILES: C(COC=O)OCC=O
Rotational constants A, B, C (GHz): 2.64095, 0.77124, 0.61962
Dipole moment mu (Debye): 4.7333
Isotropic polarizability alpha (Bohr^3): 67.33
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): -0.0373
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 1704.7899
Zero-point vibrational energy (Hartree): 0.131842
Internal energy at 0 K (Hartree): -496.109751
Internal energy at 298.15 K (Hartree): -496.09965
Enthalpy at 298.15 K (Hartree): -496.098705
Free energy at 298.15 K (Hartree): -496.147403
Heat capacity at 298.15 K (cal/mol K): 32.859
Atomization energy at 0 K (kcal/mol): -1641.1813910191
Atomization energy at 298.15 K (kcal/mol): -1649.951456803
Atomization enthalpy at 298.15 K (kcal/mol): -1659.433745302
Atomization free energy at 298.15 K (kcal/mol): -1528.156352466