Molecule SMILES: c1c(ncc(n1)N)C#N
Rotational constants A, B, C (GHz): 5.92369, 1.04557, 0.88893
Dipole moment mu (Debye): 6.9355
Isotropic polarizability alpha (Bohr^3): 79.27
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0638
HOMO-LUMO gap (Hartree): 0.1798
Electronic spatial extent r2 (Bohr^2): 1197.5213
Zero-point vibrational energy (Hartree): 0.091799
Internal energy at 0 K (Hartree): -411.857444
Internal energy at 298.15 K (Hartree): -411.850092
Enthalpy at 298.15 K (Hartree): -411.849148
Free energy at 298.15 K (Hartree): -411.889289
Heat capacity at 298.15 K (cal/mol K): 27.431
Atomization energy at 0 K (kcal/mol): -1435.143203432
Atomization energy at 298.15 K (kcal/mol): -1442.084080481
Atomization enthalpy at 298.15 K (kcal/mol): -1449.195012469
Atomization free energy at 298.15 K (kcal/mol): -1345.007810672