Molecule SMILES: c1cc(nc(c1)N)C#N
Rotational constants A, B, C (GHz): 3.36824, 1.28639, 0.93138
Dipole moment mu (Debye): 6.1832
Isotropic polarizability alpha (Bohr^3): 80.58
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0564
HOMO-LUMO gap (Hartree): 0.1776
Electronic spatial extent r2 (Bohr^2): 1165.585
Zero-point vibrational energy (Hartree): 0.103875
Internal energy at 0 K (Hartree): -395.812654
Internal energy at 298.15 K (Hartree): -395.805308
Enthalpy at 298.15 K (Hartree): -395.804364
Free energy at 298.15 K (Hartree): -395.844406
Heat capacity at 298.15 K (cal/mol K): 28.184
Atomization energy at 0 K (kcal/mol): -1555.641246666
Atomization energy at 298.15 K (kcal/mol): -1563.4750690221
Atomization enthalpy at 298.15 K (kcal/mol): -1571.178997015
Atomization free energy at 298.15 K (kcal/mol): -1459.070121602