Molecule SMILES: CCCCC#CC#N
Rotational constants A, B, C (GHz): 9.74423, 0.5779, 0.55298
Dipole moment mu (Debye): 5.5765
Isotropic polarizability alpha (Bohr^3): 83.96
HOMO energy (Hartree): -0.2818
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 1934.4015
Zero-point vibrational energy (Hartree): 0.141131
Internal energy at 0 K (Hartree): -326.729055
Internal energy at 298.15 K (Hartree): -326.719834
Enthalpy at 298.15 K (Hartree): -326.71889
Free energy at 298.15 K (Hartree): -326.763909
Heat capacity at 298.15 K (cal/mol K): 31.564
Atomization energy at 0 K (kcal/mol): -1703.8958954971
Atomization energy at 298.15 K (kcal/mol): -1713.2194242191
Atomization enthalpy at 298.15 K (kcal/mol): -1722.702967736
Atomization free energy at 298.15 K (kcal/mol): -1592.2727120501