Molecule SMILES: COC1C2OC(=O)OC12
Rotational constants A, B, C (GHz): 2.82293, 1.54564, 1.3187
Dipole moment mu (Debye): 5.2856
Isotropic polarizability alpha (Bohr^3): 60.92
HOMO energy (Hartree): -0.2678
LUMO energy (Hartree): 0.0387
HOMO-LUMO gap (Hartree): 0.3065
Electronic spatial extent r2 (Bohr^2): 991.6211
Zero-point vibrational energy (Hartree): 0.112257
Internal energy at 0 K (Hartree): -494.904
Internal energy at 298.15 K (Hartree): -494.8964
Enthalpy at 298.15 K (Hartree): -494.895455
Free energy at 298.15 K (Hartree): -494.936655
Heat capacity at 298.15 K (cal/mol K): 27.611
Atomization energy at 0 K (kcal/mol): -1512.4134066741
Atomization energy at 298.15 K (kcal/mol): -1520.975766979
Atomization enthalpy at 298.15 K (kcal/mol): -1529.272063468
Atomization free energy at 298.15 K (kcal/mol): -1409.62366742