Molecule SMILES: C#CCCCCC#N
Rotational constants A, B, C (GHz): 13.40017, 0.60193, 0.58433
Dipole moment mu (Debye): 3.4392
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.27
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 1782.4476
Zero-point vibrational energy (Hartree): 0.140463
Internal energy at 0 K (Hartree): -326.716451
Internal energy at 298.15 K (Hartree): -326.707233
Enthalpy at 298.15 K (Hartree): -326.706288
Free energy at 298.15 K (Hartree): -326.75121
Heat capacity at 298.15 K (cal/mol K): 31.904
Atomization energy at 0 K (kcal/mol): -1695.9867720611
Atomization energy at 298.15 K (kcal/mol): -1705.31218331
Atomization enthalpy at 298.15 K (kcal/mol): -1714.795099318
Atomization free energy at 298.15 K (kcal/mol): -1584.3039752591