Molecule SMILES: OCC1OC11CCOC1
Rotational constants A, B, C (GHz): 4.44656, 0.91235, 0.83857
Dipole moment mu (Debye): 1.7041
Isotropic polarizability alpha (Bohr^3): 71.37
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.3176
Electronic spatial extent r2 (Bohr^2): 1386.5063
Zero-point vibrational energy (Hartree): 0.159149
Internal energy at 0 K (Hartree): -460.137599
Internal energy at 298.15 K (Hartree): -460.128889
Enthalpy at 298.15 K (Hartree): -460.127945
Free energy at 298.15 K (Hartree): -460.171802
Heat capacity at 298.15 K (cal/mol K): 32.098
Atomization energy at 0 K (kcal/mol): -1794.9894945001
Atomization energy at 298.15 K (kcal/mol): -1806.4101583001
Atomization enthalpy at 298.15 K (kcal/mol): -1817.079066318
Atomization free energy at 298.15 K (kcal/mol): -1666.685239306