Molecule SMILES: CNc1c[nH]cc1N
Rotational constants A, B, C (GHz): 3.19551, 1.85519, 1.1917
Dipole moment mu (Debye): 1.7949
Isotropic polarizability alpha (Bohr^3): 71.67
HOMO energy (Hartree): -0.1724
LUMO energy (Hartree): 0.0601
HOMO-LUMO gap (Hartree): 0.2325
Electronic spatial extent r2 (Bohr^2): 995.9565
Zero-point vibrational energy (Hartree): 0.143834
Internal energy at 0 K (Hartree): -360.056066
Internal energy at 298.15 K (Hartree): -360.047631
Enthalpy at 298.15 K (Hartree): -360.046687
Free energy at 298.15 K (Hartree): -360.088826
Heat capacity at 298.15 K (cal/mol K): 31.217
Atomization energy at 0 K (kcal/mol): -1611.547278494
Atomization energy at 298.15 K (kcal/mol): -1621.362774272
Atomization enthalpy at 298.15 K (kcal/mol): -1630.846317789
Atomization free energy at 298.15 K (kcal/mol): -1497.993877363