Molecule SMILES: O=C1OCC2COC1O2
Rotational constants A, B, C (GHz): 2.77387, 1.8917, 1.49437
Dipole moment mu (Debye): 4.6898
Isotropic polarizability alpha (Bohr^3): 60
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 885.455
Zero-point vibrational energy (Hartree): 0.114939
Internal energy at 0 K (Hartree): -494.927674
Internal energy at 298.15 K (Hartree): -494.92097
Enthalpy at 298.15 K (Hartree): -494.920026
Free energy at 298.15 K (Hartree): -494.959015
Heat capacity at 298.15 K (cal/mol K): 25.507
Atomization energy at 0 K (kcal/mol): -1527.2690547401
Atomization energy at 298.15 K (kcal/mol): -1536.3936631091
Atomization enthalpy at 298.15 K (kcal/mol): -1544.690587107
Atomization free energy at 298.15 K (kcal/mol): -1423.6547686601