Molecule SMILES: COC(CCO)CCO
Rotational constants A, B, C (GHz): 2.71648, 0.69896, 0.58159
Dipole moment mu (Debye): 1.4462
Isotropic polarizability alpha (Bohr^3): 78.84
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.3162
Electronic spatial extent r2 (Bohr^2): 1913.213
Zero-point vibrational energy (Hartree): 0.202747
Internal energy at 0 K (Hartree): -462.537858
Internal energy at 298.15 K (Hartree): -462.526053
Enthalpy at 298.15 K (Hartree): -462.525109
Free energy at 298.15 K (Hartree): -462.576088
Heat capacity at 298.15 K (cal/mol K): 40.604
Atomization energy at 0 K (kcal/mol): -2045.4703795031
Atomization energy at 298.15 K (kcal/mol): -2058.503113924
Atomization enthalpy at 298.15 K (kcal/mol): -2071.544005962
Atomization free energy at 298.15 K (kcal/mol): -1892.9511795081