Molecule SMILES: CNC1=NCC(N1)C#N
Rotational constants A, B, C (GHz): 3.74495, 0.9985, 0.91649
Dipole moment mu (Debye): 4.0868
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 1309.165
Zero-point vibrational energy (Hartree): 0.138133
Internal energy at 0 K (Hartree): -414.214461
Internal energy at 298.15 K (Hartree): -414.205642
Enthalpy at 298.15 K (Hartree): -414.204698
Free energy at 298.15 K (Hartree): -414.248589
Heat capacity at 298.15 K (cal/mol K): 31.491
Atomization energy at 0 K (kcal/mol): -1658.489344257
Atomization energy at 298.15 K (kcal/mol): -1668.063876579
Atomization enthalpy at 298.15 K (kcal/mol): -1677.546792587
Atomization free energy at 298.15 K (kcal/mol): -1543.044631