Molecule SMILES: CCCCOCCO
Rotational constants A, B, C (GHz): 6.41955, 0.62497, 0.5919
Dipole moment mu (Debye): 2.3016
Isotropic polarizability alpha (Bohr^3): 76.6
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.084
HOMO-LUMO gap (Hartree): 0.3434
Electronic spatial extent r2 (Bohr^2): 1936.0346
Zero-point vibrational energy (Hartree): 0.198601
Internal energy at 0 K (Hartree): -387.335911
Internal energy at 298.15 K (Hartree): -387.325572
Enthalpy at 298.15 K (Hartree): -387.324628
Free energy at 298.15 K (Hartree): -387.372418
Heat capacity at 298.15 K (cal/mol K): 35.718
Atomization energy at 0 K (kcal/mol): -1959.2707231911
Atomization energy at 298.15 K (kcal/mol): -1972.3348330621
Atomization enthalpy at 298.15 K (kcal/mol): -1984.783356604
Atomization free energy at 298.15 K (kcal/mol): -1815.053467266