Molecule SMILES: CC(CCO)CCO
Rotational constants A, B, C (GHz): 4.88306, 0.718, 0.65301
Dipole moment mu (Debye): 2.6598
Isotropic polarizability alpha (Bohr^3): 75.28
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3381
Electronic spatial extent r2 (Bohr^2): 1714.302
Zero-point vibrational energy (Hartree): 0.198154
Internal energy at 0 K (Hartree): -387.332486
Internal energy at 298.15 K (Hartree): -387.321773
Enthalpy at 298.15 K (Hartree): -387.320829
Free energy at 298.15 K (Hartree): -387.368899
Heat capacity at 298.15 K (cal/mol K): 37.258
Atomization energy at 0 K (kcal/mol): -1957.1215048661
Atomization energy at 298.15 K (kcal/mol): -1969.9509263711
Atomization enthalpy at 298.15 K (kcal/mol): -1982.399449913
Atomization free energy at 298.15 K (kcal/mol): -1812.845263095