Molecule SMILES: CNc1c(con1)N
Rotational constants A, B, C (GHz): 3.2933, 1.91936, 1.22841
Dipole moment mu (Debye): 3.7921
Isotropic polarizability alpha (Bohr^3): 64.29
HOMO energy (Hartree): -0.2092
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 946.8296
Zero-point vibrational energy (Hartree): 0.120196
Internal energy at 0 K (Hartree): -395.961164
Internal energy at 298.15 K (Hartree): -395.953373
Enthalpy at 298.15 K (Hartree): -395.952429
Free energy at 298.15 K (Hartree): -395.993268
Heat capacity at 298.15 K (cal/mol K): 28.336
Atomization energy at 0 K (kcal/mol): -1415.662186527
Atomization energy at 298.15 K (kcal/mol): -1424.104065104
Atomization enthalpy at 298.15 K (kcal/mol): -1432.401616611
Atomization free energy at 298.15 K (kcal/mol): -1314.812077592