Molecule SMILES: OC1C2COC(=O)C1O2
Rotational constants A, B, C (GHz): 2.41704, 1.77569, 1.64771
Dipole moment mu (Debye): 4.3743
Isotropic polarizability alpha (Bohr^3): 60.37
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.2433
Electronic spatial extent r2 (Bohr^2): 893.3696
Zero-point vibrational energy (Hartree): 0.113489
Internal energy at 0 K (Hartree): -494.904123
Internal energy at 298.15 K (Hartree): -494.896908
Enthalpy at 298.15 K (Hartree): -494.895964
Free energy at 298.15 K (Hartree): -494.93576
Heat capacity at 298.15 K (cal/mol K): 27.504
Atomization energy at 0 K (kcal/mol): -1512.4905902811
Atomization energy at 298.15 K (kcal/mol): -1521.294541551
Atomization enthalpy at 298.15 K (kcal/mol): -1529.5914655491
Atomization free energy at 298.15 K (kcal/mol): -1409.062046865