Molecule SMILES: N#CC1C(C#N)C1C#N
Rotational constants A, B, C (GHz): 1.73233, 1.73191, 1.28805
Dipole moment mu (Debye): 7.6956
Isotropic polarizability alpha (Bohr^3): 68.06
HOMO energy (Hartree): -0.3311
LUMO energy (Hartree): -0.0453
HOMO-LUMO gap (Hartree): 0.2858
Electronic spatial extent r2 (Bohr^2): 1024.2982
Zero-point vibrational energy (Hartree): 0.077584
Internal energy at 0 K (Hartree): -394.541069
Internal energy at 298.15 K (Hartree): -394.532981
Enthalpy at 298.15 K (Hartree): -394.532037
Free energy at 298.15 K (Hartree): -394.574379
Heat capacity at 298.15 K (cal/mol K): 28.009
Atomization energy at 0 K (kcal/mol): -1385.561834815
Atomization energy at 298.15 K (kcal/mol): -1391.152940005
Atomization enthalpy at 298.15 K (kcal/mol): -1397.670875988
Atomization free energy at 298.15 K (kcal/mol): -1303.339330545