Molecule SMILES: NC(C#N)C(C#C)C#N
Rotational constants A, B, C (GHz): 2.18364, 1.41068, 0.88854
Dipole moment mu (Debye): 5.3832
Isotropic polarizability alpha (Bohr^3): 72.37
HOMO energy (Hartree): -0.2876
LUMO energy (Hartree): -0.0085
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 1219.4991
Zero-point vibrational energy (Hartree): 0.099261
Internal energy at 0 K (Hartree): -395.697967
Internal energy at 298.15 K (Hartree): -395.688474
Enthalpy at 298.15 K (Hartree): -395.68753
Free energy at 298.15 K (Hartree): -395.732704
Heat capacity at 298.15 K (cal/mol K): 33.134
Atomization energy at 0 K (kcal/mol): -1483.674121983
Atomization energy at 298.15 K (kcal/mol): -1490.160682516
Atomization enthalpy at 298.15 K (kcal/mol): -1497.864610509
Atomization free energy at 298.15 K (kcal/mol): -1388.976111284