Molecule SMILES: CC1(O)CC2(O)C(O)C12
Rotational constants A, B, C (GHz): 2.27098, 1.6024, 1.14834
Dipole moment mu (Debye): 1.4956
Isotropic polarizability alpha (Bohr^3): 71.63
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 1109.7739
Zero-point vibrational energy (Hartree): 0.156563
Internal energy at 0 K (Hartree): -460.123294
Internal energy at 298.15 K (Hartree): -460.114045
Enthalpy at 298.15 K (Hartree): -460.1131
Free energy at 298.15 K (Hartree): -460.156278
Heat capacity at 298.15 K (cal/mol K): 36.397
Atomization energy at 0 K (kcal/mol): -1786.0129782551
Atomization energy at 298.15 K (kcal/mol): -1797.095414704
Atomization enthalpy at 298.15 K (kcal/mol): -1807.763695213
Atomization free energy at 298.15 K (kcal/mol): -1656.94378959