Molecule SMILES: c1cnc(cn1)N=CN
Rotational constants A, B, C (GHz): 5.53029, 0.97316, 0.82757
Dipole moment mu (Debye): 4.2401
Isotropic polarizability alpha (Bohr^3): 85.49
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): -0.0413
HOMO-LUMO gap (Hartree): 0.1757
Electronic spatial extent r2 (Bohr^2): 1314.9706
Zero-point vibrational energy (Hartree): 0.114825
Internal energy at 0 K (Hartree): -413.049239
Internal energy at 298.15 K (Hartree): -413.041102
Enthalpy at 298.15 K (Hartree): -413.040158
Free energy at 298.15 K (Hartree): -413.083413
Heat capacity at 298.15 K (cal/mol K): 28.614
Atomization energy at 0 K (kcal/mol): -1555.153672173
Atomization energy at 298.15 K (kcal/mol): -1563.379060145
Atomization enthalpy at 298.15 K (kcal/mol): -1571.675984143
Atomization free energy at 298.15 K (kcal/mol): -1453.108786102