Molecule SMILES: C#CC#CCCCC#N
Rotational constants A, B, C (GHz): 6.81017, 0.4589, 0.43338
Dipole moment mu (Debye): 3.4968
Isotropic polarizability alpha (Bohr^3): 92.6
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 2332.6953
Zero-point vibrational energy (Hartree): 0.122155
Internal energy at 0 K (Hartree): -363.579521
Internal energy at 298.15 K (Hartree): -363.569726
Enthalpy at 298.15 K (Hartree): -363.568782
Free energy at 298.15 K (Hartree): -363.615455
Heat capacity at 298.15 K (cal/mol K): 34.018
Atomization energy at 0 K (kcal/mol): -1706.5565336571
Atomization energy at 298.15 K (kcal/mol): -1714.6319469781
Atomization enthalpy at 298.15 K (kcal/mol): -1723.521866981
Atomization free energy at 298.15 K (kcal/mol): -1599.8549032971