Molecule SMILES: OC12CC3OC1C2O3
Rotational constants A, B, C (GHz): 4.04301, 2.20555, 2.17697
Dipole moment mu (Debye): 1.9688
Isotropic polarizability alpha (Bohr^3): 54.49
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0636
HOMO-LUMO gap (Hartree): 0.2949
Electronic spatial extent r2 (Bohr^2): 682.4552
Zero-point vibrational energy (Hartree): 0.108784
Internal energy at 0 K (Hartree): -419.64804
Internal energy at 298.15 K (Hartree): -419.642397
Enthalpy at 298.15 K (Hartree): -419.641453
Free energy at 298.15 K (Hartree): -419.677441
Heat capacity at 298.15 K (cal/mol K): 23.362
Atomization energy at 0 K (kcal/mol): -1392.320106745
Atomization energy at 298.15 K (kcal/mol): -1401.2219494191
Atomization enthalpy at 298.15 K (kcal/mol): -1408.926504921
Atomization free energy at 298.15 K (kcal/mol): -1296.871595282