Molecule SMILES: CNC(C#N)(C#N)C#N
Rotational constants A, B, C (GHz): 1.74243, 1.50223, 1.32607
Dipole moment mu (Debye): 3.9021
Isotropic polarizability alpha (Bohr^3): 67.53
HOMO energy (Hartree): -0.3004
LUMO energy (Hartree): -0.058
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 1076.144
Zero-point vibrational energy (Hartree): 0.087665
Internal energy at 0 K (Hartree): -411.775653
Internal energy at 298.15 K (Hartree): -411.766377
Enthalpy at 298.15 K (Hartree): -411.765432
Free energy at 298.15 K (Hartree): -411.809862
Heat capacity at 298.15 K (cal/mol K): 31.653
Atomization energy at 0 K (kcal/mol): -1383.818614813
Atomization energy at 298.15 K (kcal/mol): -1389.552164546
Atomization enthalpy at 298.15 K (kcal/mol): -1396.662469025
Atomization free energy at 298.15 K (kcal/mol): -1295.166653329