Molecule SMILES: c1cnc(cc1N)C#N
Rotational constants A, B, C (GHz): 3.51043, 1.23167, 0.9122
Dipole moment mu (Debye): 7.3199
Isotropic polarizability alpha (Bohr^3): 79.91
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0519
HOMO-LUMO gap (Hartree): 0.1956
Electronic spatial extent r2 (Bohr^2): 1184.1799
Zero-point vibrational energy (Hartree): 0.103854
Internal energy at 0 K (Hartree): -395.80706
Internal energy at 298.15 K (Hartree): -395.799669
Enthalpy at 298.15 K (Hartree): -395.798725
Free energy at 298.15 K (Hartree): -395.838847
Heat capacity at 298.15 K (cal/mol K): 28.259
Atomization energy at 0 K (kcal/mol): -1552.13096132
Atomization energy at 298.15 K (kcal/mol): -1559.936545771
Atomization enthalpy at 298.15 K (kcal/mol): -1567.640473764
Atomization free energy at 298.15 K (kcal/mol): -1455.581799071