Molecule SMILES: CCC(CCO)CCO
Rotational constants A, B, C (GHz): 1.55346, 0.86079, 0.58804
Dipole moment mu (Debye): 2.1931
Isotropic polarizability alpha (Bohr^3): 86.12
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3393
Electronic spatial extent r2 (Bohr^2): 1944.6564
Zero-point vibrational energy (Hartree): 0.226466
Internal energy at 0 K (Hartree): -426.619146
Internal energy at 298.15 K (Hartree): -426.607065
Enthalpy at 298.15 K (Hartree): -426.606121
Free energy at 298.15 K (Hartree): -426.657878
Heat capacity at 298.15 K (cal/mol K): 42.183
Atomization energy at 0 K (kcal/mol): -2232.8125639441
Atomization energy at 298.15 K (kcal/mol): -2247.449838878
Atomization enthalpy at 298.15 K (kcal/mol): -2261.676722926
Atomization free energy at 298.15 K (kcal/mol): -2067.493435367