Molecule SMILES: C(C#CCC#N)C#N
Rotational constants A, B, C (GHz): 9.16852, 0.69294, 0.66023
Dipole moment mu (Debye): 1.5573
Isotropic polarizability alpha (Bohr^3): 66.72
HOMO energy (Hartree): -0.2958
LUMO energy (Hartree): -0.0072
HOMO-LUMO gap (Hartree): 0.2886
Electronic spatial extent r2 (Bohr^2): 1550.48
Zero-point vibrational energy (Hartree): 0.08282
Internal energy at 0 K (Hartree): -340.375991
Internal energy at 298.15 K (Hartree): -340.367656
Enthalpy at 298.15 K (Hartree): -340.366712
Free energy at 298.15 K (Hartree): -340.411735
Heat capacity at 298.15 K (cal/mol K): 27.27
Atomization energy at 0 K (kcal/mol): -1334.426126405
Atomization energy at 298.15 K (kcal/mol): -1339.8622368721
Atomization enthalpy at 298.15 K (kcal/mol): -1346.380800364
Atomization free energy at 298.15 K (kcal/mol): -1256.480723479