Molecule SMILES: C1OC11C2COCC1O2
Rotational constants A, B, C (GHz): 2.86498, 1.61618, 1.54714
Dipole moment mu (Debye): 1.5284
Isotropic polarizability alpha (Bohr^3): 67.23
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.3204
Electronic spatial extent r2 (Bohr^2): 936.6639
Zero-point vibrational energy (Hartree): 0.136733
Internal energy at 0 K (Hartree): -458.904709
Internal energy at 298.15 K (Hartree): -458.897689
Enthalpy at 298.15 K (Hartree): -458.896745
Free energy at 298.15 K (Hartree): -458.936001
Heat capacity at 298.15 K (cal/mol K): 27.793
Atomization energy at 0 K (kcal/mol): -1649.1915434041
Atomization energy at 298.15 K (kcal/mol): -1659.8955919261
Atomization enthalpy at 298.15 K (kcal/mol): -1669.3785079341
Atomization free energy at 298.15 K (kcal/mol): -1532.431571283