Molecule SMILES: CNc1nc(on1)CN
Rotational constants A, B, C (GHz): 4.77186, 0.91837, 0.78174
Dipole moment mu (Debye): 2.3419
Isotropic polarizability alpha (Bohr^3): 71.57
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1445.727
Zero-point vibrational energy (Hartree): 0.137058
Internal energy at 0 K (Hartree): -451.324031
Internal energy at 298.15 K (Hartree): -451.314769
Enthalpy at 298.15 K (Hartree): -451.313825
Free energy at 298.15 K (Hartree): -451.359306
Heat capacity at 298.15 K (cal/mol K): 32.17
Atomization energy at 0 K (kcal/mol): -1590.569652624
Atomization energy at 298.15 K (kcal/mol): -1599.86557095
Atomization enthalpy at 298.15 K (kcal/mol): -1609.348486958
Atomization free energy at 298.15 K (kcal/mol): -1475.588668518