Molecule SMILES: c1c(cncc1N)C#N
Rotational constants A, B, C (GHz): 3.51203, 1.21561, 0.90365
Dipole moment mu (Debye): 5.4961
Isotropic polarizability alpha (Bohr^3): 80.57
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0583
HOMO-LUMO gap (Hartree): 0.1778
Electronic spatial extent r2 (Bohr^2): 1191.8372
Zero-point vibrational energy (Hartree): 0.103852
Internal energy at 0 K (Hartree): -395.804149
Internal energy at 298.15 K (Hartree): -395.796733
Enthalpy at 298.15 K (Hartree): -395.795789
Free energy at 298.15 K (Hartree): -395.835984
Heat capacity at 298.15 K (cal/mol K): 28.23
Atomization energy at 0 K (kcal/mol): -1550.304282621
Atomization energy at 298.15 K (kcal/mol): -1558.0941793471
Atomization enthalpy at 298.15 K (kcal/mol): -1565.79810734
Atomization free energy at 298.15 K (kcal/mol): -1453.785240804