Molecule SMILES: NC1C2NC(=NC12)C#N
Rotational constants A, B, C (GHz): 3.74898, 1.20915, 1.16673
Dipole moment mu (Debye): 4.1367
Isotropic polarizability alpha (Bohr^3): 73.03
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0531
HOMO-LUMO gap (Hartree): 0.1841
Electronic spatial extent r2 (Bohr^2): 1070.9932
Zero-point vibrational energy (Hartree): 0.114689
Internal energy at 0 K (Hartree): -412.978901
Internal energy at 298.15 K (Hartree): -412.971127
Enthalpy at 298.15 K (Hartree): -412.970183
Free energy at 298.15 K (Hartree): -413.011175
Heat capacity at 298.15 K (cal/mol K): 29.363
Atomization energy at 0 K (kcal/mol): -1511.015944131
Atomization energy at 298.15 K (kcal/mol): -1519.46911787
Atomization enthalpy at 298.15 K (kcal/mol): -1527.766041868
Atomization free energy at 298.15 K (kcal/mol): -1407.77879096