Molecule SMILES: c1cnc(nc1C#N)N
Rotational constants A, B, C (GHz): 3.62493, 1.27947, 0.94582
Dipole moment mu (Debye): 4.1605
Isotropic polarizability alpha (Bohr^3): 75.46
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0746
HOMO-LUMO gap (Hartree): 0.1734
Electronic spatial extent r2 (Bohr^2): 1133.3661
Zero-point vibrational energy (Hartree): 0.091983
Internal energy at 0 K (Hartree): -411.8678
Internal energy at 298.15 K (Hartree): -411.860402
Enthalpy at 298.15 K (Hartree): -411.859458
Free energy at 298.15 K (Hartree): -411.899743
Heat capacity at 298.15 K (cal/mol K): 27.385
Atomization energy at 0 K (kcal/mol): -1441.641686636
Atomization energy at 298.15 K (kcal/mol): -1448.5536982711
Atomization enthalpy at 298.15 K (kcal/mol): -1455.664630259
Atomization free energy at 298.15 K (kcal/mol): -1351.567789758