Molecule SMILES: C#CCC#CC#N
Rotational constants A, B, C (GHz): 11.62655, 1.02026, 0.94337
Dipole moment mu (Debye): 4.7149
Isotropic polarizability alpha (Bohr^3): 65.34
HOMO energy (Hartree): -0.2855
LUMO energy (Hartree): -0.0468
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 1103.4835
Zero-point vibrational energy (Hartree): 0.065299
Internal energy at 0 K (Hartree): -284.987905
Internal energy at 298.15 K (Hartree): -284.980849
Enthalpy at 298.15 K (Hartree): -284.979905
Free energy at 298.15 K (Hartree): -285.019267
Heat capacity at 298.15 K (cal/mol K): 24.045
Atomization energy at 0 K (kcal/mol): -1143.693510837
Atomization energy at 298.15 K (kcal/mol): -1148.155099827
Atomization enthalpy at 298.15 K (kcal/mol): -1153.488298818
Atomization free energy at 298.15 K (kcal/mol): -1079.1190696831