Molecule SMILES: OCC12OCC3CC1C23
Rotational constants A, B, C (GHz): 3.28642, 1.44087, 1.25772
Dipole moment mu (Debye): 2.5445
Isotropic polarizability alpha (Bohr^3): 74.15
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0847
HOMO-LUMO gap (Hartree): 0.3172
Electronic spatial extent r2 (Bohr^2): 1053.2408
Zero-point vibrational energy (Hartree): 0.160838
Internal energy at 0 K (Hartree): -422.990609
Internal energy at 298.15 K (Hartree): -422.983048
Enthalpy at 298.15 K (Hartree): -422.982104
Free energy at 298.15 K (Hartree): -423.022671
Heat capacity at 298.15 K (cal/mol K): 30.106
Atomization energy at 0 K (kcal/mol): -1839.4277993531
Atomization energy at 298.15 K (kcal/mol): -1851.570098503
Atomization enthalpy at 298.15 K (kcal/mol): -1862.239006521
Atomization free energy at 298.15 K (kcal/mol): -1710.036071062