Molecule SMILES: c1ccnc(c1)N
Rotational constants A, B, C (GHz): 5.80255, 2.73605, 1.86194
Dipole moment mu (Debye): 1.8847
Isotropic polarizability alpha (Bohr^3): 63.35
HOMO energy (Hartree): -0.2112
LUMO energy (Hartree): -0.0104
HOMO-LUMO gap (Hartree): 0.2008
Electronic spatial extent r2 (Bohr^2): 649.0553
Zero-point vibrational energy (Hartree): 0.105483
Internal energy at 0 K (Hartree): -303.566436
Internal energy at 298.15 K (Hartree): -303.560858
Enthalpy at 298.15 K (Hartree): -303.559914
Free energy at 298.15 K (Hartree): -303.595433
Heat capacity at 298.15 K (cal/mol K): 21.975
Atomization energy at 0 K (kcal/mol): -1357.437508944
Atomization energy at 298.15 K (kcal/mol): -1365.491586959
Atomization enthalpy at 298.15 K (kcal/mol): -1372.603773965
Atomization free energy at 298.15 K (kcal/mol): -1271.014459428