Molecule SMILES: O=C1OC2=C(OCO2)O1
Rotational constants A, B, C (GHz): 5.01618, 1.38905, 1.11078
Dipole moment mu (Debye): 4.0546
Isotropic polarizability alpha (Bohr^3): 52.77
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.1952
Electronic spatial extent r2 (Bohr^2): 965.935
Zero-point vibrational energy (Hartree): 0.066118
Internal energy at 0 K (Hartree): -529.619161
Internal energy at 298.15 K (Hartree): -529.612747
Enthalpy at 298.15 K (Hartree): -529.611802
Free energy at 298.15 K (Hartree): -529.65015
Heat capacity at 298.15 K (cal/mol K): 23.661
Atomization energy at 0 K (kcal/mol): -1197.6837576881
Atomization energy at 298.15 K (kcal/mol): -1203.435505182
Atomization enthalpy at 298.15 K (kcal/mol): -1209.3598176511
Atomization free energy at 298.15 K (kcal/mol): -1120.3344883121