Molecule SMILES: C1C2OC3OCCC2C13
Rotational constants A, B, C (GHz): 3.08987, 1.88676, 1.60978
Dipole moment mu (Debye): 2.2343
Isotropic polarizability alpha (Bohr^3): 73.41
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0858
HOMO-LUMO gap (Hartree): 0.3319
Electronic spatial extent r2 (Bohr^2): 901.1401
Zero-point vibrational energy (Hartree): 0.163751
Internal energy at 0 K (Hartree): -423.017891
Internal energy at 298.15 K (Hartree): -423.011644
Enthalpy at 298.15 K (Hartree): -423.010699
Free energy at 298.15 K (Hartree): -423.048144
Heat capacity at 298.15 K (cal/mol K): 26.883
Atomization energy at 0 K (kcal/mol): -1856.5474998911
Atomization energy at 298.15 K (kcal/mol): -1869.5143458671
Atomization enthalpy at 298.15 K (kcal/mol): -1880.182626376
Atomization free energy at 298.15 K (kcal/mol): -1726.020607819