Molecule SMILES: C(C1OC(=O)C(=O)O1)O
Rotational constants A, B, C (GHz): 2.58882, 1.51439, 1.25778
Dipole moment mu (Debye): 5.0993
Isotropic polarizability alpha (Bohr^3): 55.62
HOMO energy (Hartree): -0.2864
LUMO energy (Hartree): -0.0749
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 995.5105
Zero-point vibrational energy (Hartree): 0.088698
Internal energy at 0 K (Hartree): -530.893692
Internal energy at 298.15 K (Hartree): -530.885955
Enthalpy at 298.15 K (Hartree): -530.885011
Free energy at 298.15 K (Hartree): -530.926754
Heat capacity at 298.15 K (cal/mol K): 27.49
Atomization energy at 0 K (kcal/mol): -1369.6118110531
Atomization energy at 298.15 K (kcal/mol): -1376.310469628
Atomization enthalpy at 298.15 K (kcal/mol): -1383.421401616
Atomization free energy at 298.15 K (kcal/mol): -1280.192406062