Molecule SMILES: C1OCC2OCCCC12
Rotational constants A, B, C (GHz): 3.13745, 1.41315, 1.04187
Dipole moment mu (Debye): 2.3503
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0836
HOMO-LUMO gap (Hartree): 0.3275
Electronic spatial extent r2 (Bohr^2): 1166.8851
Zero-point vibrational energy (Hartree): 0.186283
Internal energy at 0 K (Hartree): -424.235284
Internal energy at 298.15 K (Hartree): -424.227703
Enthalpy at 298.15 K (Hartree): -424.226759
Free energy at 298.15 K (Hartree): -424.267306
Heat capacity at 298.15 K (cal/mol K): 30.235
Atomization energy at 0 K (kcal/mol): -1992.620944014
Atomization energy at 298.15 K (kcal/mol): -2006.5277984721
Atomization enthalpy at 298.15 K (kcal/mol): -2018.3826985
Atomization free energy at 298.15 K (kcal/mol): -1849.833153591