Molecule SMILES: OC1C2OCOC(=O)C12
Rotational constants A, B, C (GHz): 2.36401, 1.88198, 1.38181
Dipole moment mu (Debye): 4.3506
Isotropic polarizability alpha (Bohr^3): 61.0
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): -0.0092
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 936.5957
Zero-point vibrational energy (Hartree): 0.113405
Internal energy at 0 K (Hartree): -494.904534
Internal energy at 298.15 K (Hartree): -494.897251
Enthalpy at 298.15 K (Hartree): -494.896307
Free energy at 298.15 K (Hartree): -494.936462
Heat capacity at 298.15 K (cal/mol K): 27.812
Atomization energy at 0 K (kcal/mol): -1512.7484964801
Atomization energy at 298.15 K (kcal/mol): -1521.509777138
Atomization enthalpy at 298.15 K (kcal/mol): -1529.806701136
Atomization free energy at 298.15 K (kcal/mol): -1409.5025581831