Molecule SMILES: c1c(cnc(n1)C#N)N
Rotational constants A, B, C (GHz): 5.98027, 1.04478, 0.88984
Dipole moment mu (Debye): 8.4438
Isotropic polarizability alpha (Bohr^3): 78.57
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0577
HOMO-LUMO gap (Hartree): 0.1886
Electronic spatial extent r2 (Bohr^2): 1199.6626
Zero-point vibrational energy (Hartree): 0.091699
Internal energy at 0 K (Hartree): -411.850386
Internal energy at 298.15 K (Hartree): -411.843076
Enthalpy at 298.15 K (Hartree): -411.842132
Free energy at 298.15 K (Hartree): -411.882145
Heat capacity at 298.15 K (cal/mol K): 27.414
Atomization energy at 0 K (kcal/mol): -1430.71424491
Atomization energy at 298.15 K (kcal/mol): -1437.681477337
Atomization enthalpy at 298.15 K (kcal/mol): -1444.792409325
Atomization free energy at 298.15 K (kcal/mol): -1340.524886376