Molecule SMILES: OCC1OC11CCCC1
Rotational constants A, B, C (GHz): 4.21944, 0.91805, 0.83895
Dipole moment mu (Debye): 2.2888
Isotropic polarizability alpha (Bohr^3): 78.58
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.3249
Electronic spatial extent r2 (Bohr^2): 1431.7843
Zero-point vibrational energy (Hartree): 0.183054
Internal energy at 0 K (Hartree): -424.221959
Internal energy at 298.15 K (Hartree): -424.213014
Enthalpy at 298.15 K (Hartree): -424.21207
Free energy at 298.15 K (Hartree): -424.25636
Heat capacity at 298.15 K (cal/mol K): 33.773
Atomization energy at 0 K (kcal/mol): -1984.2593865891
Atomization energy at 298.15 K (kcal/mol): -1997.310318771
Atomization enthalpy at 298.15 K (kcal/mol): -2009.165218799
Atomization free energy at 298.15 K (kcal/mol): -1842.964440077