Molecule SMILES: CC1OCC(CO)CO1
Rotational constants A, B, C (GHz): 2.86424, 1.138, 1.02302
Dipole moment mu (Debye): 1.275
Isotropic polarizability alpha (Bohr^3): 74.4
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.3282
Electronic spatial extent r2 (Bohr^2): 1274.7745
Zero-point vibrational energy (Hartree): 0.182802
Internal energy at 0 K (Hartree): -461.366886
Internal energy at 298.15 K (Hartree): -461.357668
Enthalpy at 298.15 K (Hartree): -461.356723
Free energy at 298.15 K (Hartree): -461.400963
Heat capacity at 298.15 K (cal/mol K): 34.629
Atomization energy at 0 K (kcal/mol): -1938.5265306691
Atomization energy at 298.15 K (kcal/mol): -1951.405525385
Atomization enthalpy at 298.15 K (kcal/mol): -1963.259797904
Atomization free energy at 298.15 K (kcal/mol): -1796.772247569