Molecule SMILES: OCC12CC(CO1)CO2
Rotational constants A, B, C (GHz): 3.14144, 1.45893, 1.33616
Dipole moment mu (Debye): 3.8285
Isotropic polarizability alpha (Bohr^3): 70.01
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.332
Electronic spatial extent r2 (Bohr^2): 1029.8155
Zero-point vibrational energy (Hartree): 0.161106
Internal energy at 0 K (Hartree): -460.166745
Internal energy at 298.15 K (Hartree): -460.159105
Enthalpy at 298.15 K (Hartree): -460.158161
Free energy at 298.15 K (Hartree): -460.198774
Heat capacity at 298.15 K (cal/mol K): 30.301
Atomization energy at 0 K (kcal/mol): -1813.2788718141
Atomization energy at 298.15 K (kcal/mol): -1825.3709702441
Atomization enthalpy at 298.15 K (kcal/mol): -1836.0398782621
Atomization free energy at 298.15 K (kcal/mol): -1683.610412054