Molecule SMILES: CCCCC#CCCC
Rotational constants A, B, C (GHz): 6.05427, 0.38447, 0.37651
Dipole moment mu (Debye): 0.1716
Isotropic polarizability alpha (Bohr^3): 100.79
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0649
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 3054.1959
Zero-point vibrational energy (Hartree): 0.226731
Internal energy at 0 K (Hartree): -352.350793
Internal energy at 298.15 K (Hartree): -352.338802
Enthalpy at 298.15 K (Hartree): -352.337858
Free energy at 298.15 K (Hartree): -352.391129
Heat capacity at 298.15 K (cal/mol K): 41.444
Atomization energy at 0 K (kcal/mol): -2337.7703467931
Atomization energy at 298.15 K (kcal/mol): -2352.4653525551
Atomization enthalpy at 298.15 K (kcal/mol): -2366.692236603
Atomization free energy at 298.15 K (kcal/mol): -2173.969789996