Molecule SMILES: OCC1C(O)C11CCO1
Rotational constants A, B, C (GHz): 3.2826, 1.08948, 1.01139
Dipole moment mu (Debye): 3.0044
Isotropic polarizability alpha (Bohr^3): 72.22
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): 0.0554
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 1244.8536
Zero-point vibrational energy (Hartree): 0.158289
Internal energy at 0 K (Hartree): -460.109081
Internal energy at 298.15 K (Hartree): -460.100066
Enthalpy at 298.15 K (Hartree): -460.099121
Free energy at 298.15 K (Hartree): -460.142986
Heat capacity at 298.15 K (cal/mol K): 33.587
Atomization energy at 0 K (kcal/mol): -1777.0941928381
Atomization energy at 298.15 K (kcal/mol): -1788.3234663931
Atomization enthalpy at 298.15 K (kcal/mol): -1798.9917469021
Atomization free energy at 298.15 K (kcal/mol): -1648.602939962