Molecule SMILES: OC12COC3CC1C2O3
Rotational constants A, B, C (GHz): 2.8771, 1.85286, 1.58288
Dipole moment mu (Debye): 1.0223
Isotropic polarizability alpha (Bohr^3): 65.9
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.2914
Electronic spatial extent r2 (Bohr^2): 888.3919
Zero-point vibrational energy (Hartree): 0.138058
Internal energy at 0 K (Hartree): -458.951801
Internal energy at 298.15 K (Hartree): -458.945025
Enthalpy at 298.15 K (Hartree): -458.944081
Free energy at 298.15 K (Hartree): -458.982596
Heat capacity at 298.15 K (cal/mol K): 27.921
Atomization energy at 0 K (kcal/mol): -1678.7421972321
Atomization energy at 298.15 K (kcal/mol): -1689.59935795
Atomization enthalpy at 298.15 K (kcal/mol): -1699.082273958
Atomization free energy at 298.15 K (kcal/mol): -1561.670353138