Molecule SMILES: CCCCOCCCO
Rotational constants A, B, C (GHz): 9.53865, 0.37127, 0.363
Dipole moment mu (Debye): 2.2137
Isotropic polarizability alpha (Bohr^3): 88.25
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3275
Electronic spatial extent r2 (Bohr^2): 3031.0555
Zero-point vibrational energy (Hartree): 0.226325
Internal energy at 0 K (Hartree): -426.62036
Internal energy at 298.15 K (Hartree): -426.608299
Enthalpy at 298.15 K (Hartree): -426.607354
Free energy at 298.15 K (Hartree): -426.659511
Heat capacity at 298.15 K (cal/mol K): 41.077
Atomization energy at 0 K (kcal/mol): -2233.5743598701
Atomization energy at 298.15 K (kcal/mol): -2248.224184984
Atomization enthalpy at 298.15 K (kcal/mol): -2262.450441523
Atomization free energy at 298.15 K (kcal/mol): -2068.518157564