Molecule SMILES: c1c(c(on1)CN)C#N
Rotational constants A, B, C (GHz): 2.16087, 1.72523, 0.97927
Dipole moment mu (Debye): 3.5001
Isotropic polarizability alpha (Bohr^3): 70.48
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): -0.0439
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1120.8524
Zero-point vibrational energy (Hartree): 0.102156
Internal energy at 0 K (Hartree): -432.867003
Internal energy at 298.15 K (Hartree): -432.85889
Enthalpy at 298.15 K (Hartree): -432.857946
Free energy at 298.15 K (Hartree): -432.90094
Heat capacity at 298.15 K (cal/mol K): 28.611
Atomization energy at 0 K (kcal/mol): -1453.069880544
Atomization energy at 298.15 K (kcal/mol): -1460.421775988
Atomization enthalpy at 298.15 K (kcal/mol): -1468.1257039811
Atomization free energy at 298.15 K (kcal/mol): -1357.613838973