Molecule SMILES: CCOCCOCCO
Rotational constants A, B, C (GHz): 6.52997, 0.44408, 0.42885
Dipole moment mu (Debye): 1.8816
Isotropic polarizability alpha (Bohr^3): 81.38
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3339
Electronic spatial extent r2 (Bohr^2): 2582.9753
Zero-point vibrational energy (Hartree): 0.202905
Internal energy at 0 K (Hartree): -462.540847
Internal energy at 298.15 K (Hartree): -462.529305
Enthalpy at 298.15 K (Hartree): -462.528361
Free energy at 298.15 K (Hartree): -462.579828
Heat capacity at 298.15 K (cal/mol K): 39.017
Atomization energy at 0 K (kcal/mol): -2047.3460039041
Atomization energy at 298.15 K (kcal/mol): -2060.543773192
Atomization enthalpy at 298.15 K (kcal/mol): -2073.58466523
Atomization free energy at 298.15 K (kcal/mol): -1895.2980631681