Molecule SMILES: O=C1OC2COCC1O2
Rotational constants A, B, C (GHz): 2.707, 1.86287, 1.65173
Dipole moment mu (Debye): 3.4241
Isotropic polarizability alpha (Bohr^3): 59.62
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 862.2905
Zero-point vibrational energy (Hartree): 0.115093
Internal energy at 0 K (Hartree): -494.933621
Internal energy at 298.15 K (Hartree): -494.92721
Enthalpy at 298.15 K (Hartree): -494.926266
Free energy at 298.15 K (Hartree): -494.964399
Heat capacity at 298.15 K (cal/mol K): 25.292
Atomization energy at 0 K (kcal/mol): -1531.0008507631
Atomization energy at 298.15 K (kcal/mol): -1540.3093192691
Atomization enthalpy at 298.15 K (kcal/mol): -1548.6062432671
Atomization free energy at 298.15 K (kcal/mol): -1427.033277116