Molecule SMILES: CNc1cc([nH]c1)N
Rotational constants A, B, C (GHz): 6.59189, 1.21238, 1.03712
Dipole moment mu (Debye): 0.834
Isotropic polarizability alpha (Bohr^3): 72.78
HOMO energy (Hartree): -0.1598
LUMO energy (Hartree): 0.0633
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1124.2687
Zero-point vibrational energy (Hartree): 0.143763
Internal energy at 0 K (Hartree): -360.060936
Internal energy at 298.15 K (Hartree): -360.052477
Enthalpy at 298.15 K (Hartree): -360.051533
Free energy at 298.15 K (Hartree): -360.093574
Heat capacity at 298.15 K (cal/mol K): 31.331
Atomization energy at 0 K (kcal/mol): -1614.603247324
Atomization energy at 298.15 K (kcal/mol): -1624.403682886
Atomization enthalpy at 298.15 K (kcal/mol): -1633.887226403
Atomization free energy at 298.15 K (kcal/mol): -1500.973290095