Molecule SMILES: c1cnc(cc1C#N)N
Rotational constants A, B, C (GHz): 3.64157, 1.20518, 0.90597
Dipole moment mu (Debye): 3.7781
Isotropic polarizability alpha (Bohr^3): 80.2
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0622
HOMO-LUMO gap (Hartree): 0.1724
Electronic spatial extent r2 (Bohr^2): 1187.7116
Zero-point vibrational energy (Hartree): 0.103968
Internal energy at 0 K (Hartree): -395.81302
Internal energy at 298.15 K (Hartree): -395.805659
Enthalpy at 298.15 K (Hartree): -395.804715
Free energy at 298.15 K (Hartree): -395.844805
Heat capacity at 298.15 K (cal/mol K): 28.163
Atomization energy at 0 K (kcal/mol): -1555.87091496
Atomization energy at 298.15 K (kcal/mol): -1563.695324681
Atomization enthalpy at 298.15 K (kcal/mol): -1571.399252674
Atomization free energy at 298.15 K (kcal/mol): -1459.320497693