Molecule SMILES: CCCOCCCO
Rotational constants A, B, C (GHz): 12.03036, 0.52693, 0.51453
Dipole moment mu (Debye): 2.1759
Isotropic polarizability alpha (Bohr^3): 76.88
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3278
Electronic spatial extent r2 (Bohr^2): 2171.0296
Zero-point vibrational energy (Hartree): 0.197921
Internal energy at 0 K (Hartree): -387.332017
Internal energy at 298.15 K (Hartree): -387.321303
Enthalpy at 298.15 K (Hartree): -387.320359
Free energy at 298.15 K (Hartree): -387.368926
Heat capacity at 298.15 K (cal/mol K): 36.226
Atomization energy at 0 K (kcal/mol): -1956.8272031451
Atomization energy at 298.15 K (kcal/mol): -1969.655997141
Atomization enthalpy at 298.15 K (kcal/mol): -1982.104520683
Atomization free energy at 298.15 K (kcal/mol): -1812.862205838