Molecule SMILES: CN1C(CN=C1N)C#N
Rotational constants A, B, C (GHz): 2.58386, 1.48743, 1.12951
Dipole moment mu (Debye): 4.6613
Isotropic polarizability alpha (Bohr^3): 74.08
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 1098.9549
Zero-point vibrational energy (Hartree): 0.137652
Internal energy at 0 K (Hartree): -414.214054
Internal energy at 298.15 K (Hartree): -414.205213
Enthalpy at 298.15 K (Hartree): -414.204269
Free energy at 298.15 K (Hartree): -414.247809
Heat capacity at 298.15 K (cal/mol K): 32.067
Atomization energy at 0 K (kcal/mol): -1658.233948094
Atomization energy at 298.15 K (kcal/mol): -1667.794675218
Atomization enthalpy at 298.15 K (kcal/mol): -1677.277591226
Atomization free energy at 298.15 K (kcal/mol): -1542.55517398