Molecule SMILES: C(=N)Nc1c(non1)N
Rotational constants A, B, C (GHz): 3.25883, 1.39874, 1.00596
Dipole moment mu (Debye): 5.2544
Isotropic polarizability alpha (Bohr^3): 67.86
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.1934
Electronic spatial extent r2 (Bohr^2): 1094.2128
Zero-point vibrational energy (Hartree): 0.103048
Internal energy at 0 K (Hartree): -466.148941
Internal energy at 298.15 K (Hartree): -466.141381
Enthalpy at 298.15 K (Hartree): -466.140437
Free energy at 298.15 K (Hartree): -466.181216
Heat capacity at 298.15 K (cal/mol K): 28.492
Atomization energy at 0 K (kcal/mol): -1332.437550384
Atomization energy at 298.15 K (kcal/mol): -1340.135203287
Atomization enthalpy at 298.15 K (kcal/mol): -1347.83913128
Atomization free energy at 298.15 K (kcal/mol): -1235.322375017