Molecule SMILES: O=C1OCOC2CC2O1
Rotational constants A, B, C (GHz): 2.9427, 1.7527, 1.26157
Dipole moment mu (Debye): 4.3571
Isotropic polarizability alpha (Bohr^3): 61.36
HOMO energy (Hartree): -0.2818
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2967
Electronic spatial extent r2 (Bohr^2): 957.5387
Zero-point vibrational energy (Hartree): 0.113196
Internal energy at 0 K (Hartree): -494.904199
Internal energy at 298.15 K (Hartree): -494.897106
Enthalpy at 298.15 K (Hartree): -494.896162
Free energy at 298.15 K (Hartree): -494.936022
Heat capacity at 298.15 K (cal/mol K): 26.913
Atomization energy at 0 K (kcal/mol): -1512.5382809651
Atomization energy at 298.15 K (kcal/mol): -1521.418788333
Atomization enthalpy at 298.15 K (kcal/mol): -1529.715712331
Atomization free energy at 298.15 K (kcal/mol): -1409.226454223