Molecule SMILES: c1cc(ncc1N)C#N
Rotational constants A, B, C (GHz): 5.77252, 1.01811, 0.86593
Dipole moment mu (Debye): 7.7586
Isotropic polarizability alpha (Bohr^3): 82.94
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.0462
HOMO-LUMO gap (Hartree): 0.1866
Electronic spatial extent r2 (Bohr^2): 1239.9167
Zero-point vibrational energy (Hartree): 0.103749
Internal energy at 0 K (Hartree): -395.80471
Internal energy at 298.15 K (Hartree): -395.79731
Enthalpy at 298.15 K (Hartree): -395.796366
Free energy at 298.15 K (Hartree): -395.836491
Heat capacity at 298.15 K (cal/mol K): 28.257
Atomization energy at 0 K (kcal/mol): -1550.65631517
Atomization energy at 298.15 K (kcal/mol): -1558.45625204
Atomization enthalpy at 298.15 K (kcal/mol): -1566.160180033
Atomization free energy at 298.15 K (kcal/mol): -1454.103387867