Molecule SMILES: Cc1cncc(n1)C#N
Rotational constants A, B, C (GHz): 3.38424, 1.27717, 0.93259
Dipole moment mu (Debye): 4.3541
Isotropic polarizability alpha (Bohr^3): 78.9
HOMO energy (Hartree): -0.2723
LUMO energy (Hartree): -0.0835
HOMO-LUMO gap (Hartree): 0.1888
Electronic spatial extent r2 (Bohr^2): 1178.7262
Zero-point vibrational energy (Hartree): 0.102277
Internal energy at 0 K (Hartree): -395.796249
Internal energy at 298.15 K (Hartree): -395.788527
Enthalpy at 298.15 K (Hartree): -395.787582
Free energy at 298.15 K (Hartree): -395.829357
Heat capacity at 298.15 K (cal/mol K): 27.489
Atomization energy at 0 K (kcal/mol): -1545.346961521
Atomization energy at 298.15 K (kcal/mol): -1552.944840493
Atomization enthalpy at 298.15 K (kcal/mol): -1560.648140977
Atomization free energy at 298.15 K (kcal/mol): -1449.626738661