Molecule SMILES: Cc1c[nH]nc1NC=N
Rotational constants A, B, C (GHz): 3.01881, 1.2711, 0.89948
Dipole moment mu (Debye): 3.4388
Isotropic polarizability alpha (Bohr^3): 80.04
HOMO energy (Hartree): -0.1985
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1258.2374
Zero-point vibrational energy (Hartree): 0.13757
Internal energy at 0 K (Hartree): -414.209177
Internal energy at 298.15 K (Hartree): -414.200281
Enthalpy at 298.15 K (Hartree): -414.199337
Free energy at 298.15 K (Hartree): -414.243817
Heat capacity at 298.15 K (cal/mol K): 32.008
Atomization energy at 0 K (kcal/mol): -1655.173586701
Atomization energy at 298.15 K (kcal/mol): -1664.69980083
Atomization enthalpy at 298.15 K (kcal/mol): -1674.182716838
Atomization free energy at 298.15 K (kcal/mol): -1540.050158052