Molecule SMILES: c1ccnc(c1)NC=N
Rotational constants A, B, C (GHz): 5.2939, 0.9713, 0.82072
Dipole moment mu (Debye): 2.3894
Isotropic polarizability alpha (Bohr^3): 87.07
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.1893
Electronic spatial extent r2 (Bohr^2): 1339.253
Zero-point vibrational energy (Hartree): 0.127973
Internal energy at 0 K (Hartree): -397.002025
Internal energy at 298.15 K (Hartree): -396.994526
Enthalpy at 298.15 K (Hartree): -396.993582
Free energy at 298.15 K (Hartree): -397.034388
Heat capacity at 298.15 K (cal/mol K): 28.292
Atomization energy at 0 K (kcal/mol): -1674.130633591
Atomization energy at 298.15 K (kcal/mol): -1683.645552558
Atomization enthalpy at 298.15 K (kcal/mol): -1692.535472561
Atomization free energy at 298.15 K (kcal/mol): -1564.571954754