Molecule SMILES: C1C(O1)(CCO)CCO
Rotational constants A, B, C (GHz): 2.55729, 0.82952, 0.68173
Dipole moment mu (Debye): 1.1857
Isotropic polarizability alpha (Bohr^3): 74.98
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3344
Electronic spatial extent r2 (Bohr^2): 1669.8879
Zero-point vibrational energy (Hartree): 0.179987
Internal energy at 0 K (Hartree): -461.326092
Internal energy at 298.15 K (Hartree): -461.315392
Enthalpy at 298.15 K (Hartree): -461.314448
Free energy at 298.15 K (Hartree): -461.362948
Heat capacity at 298.15 K (cal/mol K): 37.64
Atomization energy at 0 K (kcal/mol): -1912.9279285231
Atomization energy at 298.15 K (kcal/mol): -1924.876954901
Atomization enthalpy at 298.15 K (kcal/mol): -1936.7318549291
Atomization free energy at 298.15 K (kcal/mol): -1772.917492934