Molecule SMILES: c1cc(c(nc1)C#N)N
Rotational constants A, B, C (GHz): 3.04594, 1.56156, 1.03291
Dipole moment mu (Debye): 5.6998
Isotropic polarizability alpha (Bohr^3): 80.04
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): -0.0574
HOMO-LUMO gap (Hartree): 0.1748
Electronic spatial extent r2 (Bohr^2): 1066.7053
Zero-point vibrational energy (Hartree): 0.103772
Internal energy at 0 K (Hartree): -395.806096
Internal energy at 298.15 K (Hartree): -395.798723
Enthalpy at 298.15 K (Hartree): -395.797779
Free energy at 298.15 K (Hartree): -395.837809
Heat capacity at 298.15 K (cal/mol K): 28.215
Atomization energy at 0 K (kcal/mol): -1551.526042644
Atomization energy at 298.15 K (kcal/mol): -1559.342922257
Atomization enthalpy at 298.15 K (kcal/mol): -1567.04685025
Atomization free energy at 298.15 K (kcal/mol): -1454.930444729