Molecule SMILES: N=C1NC(=CC=N1)C#N
Rotational constants A, B, C (GHz): 3.60684, 1.27483, 0.94192
Dipole moment mu (Debye): 2.3783
Isotropic polarizability alpha (Bohr^3): 77.79
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.0985
HOMO-LUMO gap (Hartree): 0.1343
Electronic spatial extent r2 (Bohr^2): 1133.607
Zero-point vibrational energy (Hartree): 0.092212
Internal energy at 0 K (Hartree): -411.835933
Internal energy at 298.15 K (Hartree): -411.82876
Enthalpy at 298.15 K (Hartree): -411.827816
Free energy at 298.15 K (Hartree): -411.867968
Heat capacity at 298.15 K (cal/mol K): 26.589
Atomization energy at 0 K (kcal/mol): -1421.644857333
Atomization energy at 298.15 K (kcal/mol): -1428.698058493
Atomization enthalpy at 298.15 K (kcal/mol): -1435.808990481
Atomization free energy at 298.15 K (kcal/mol): -1331.628691283