Molecule SMILES: CNc1c(cno1)N
Rotational constants A, B, C (GHz): 3.26872, 1.92722, 1.2371
Dipole moment mu (Debye): 3.6122
Isotropic polarizability alpha (Bohr^3): 65.56
HOMO energy (Hartree): -0.1979
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 946.4902
Zero-point vibrational energy (Hartree): 0.11997
Internal energy at 0 K (Hartree): -395.961716
Internal energy at 298.15 K (Hartree): -395.953772
Enthalpy at 298.15 K (Hartree): -395.952828
Free energy at 298.15 K (Hartree): -395.994185
Heat capacity at 298.15 K (cal/mol K): 28.376
Atomization energy at 0 K (kcal/mol): -1416.008571495
Atomization energy at 298.15 K (kcal/mol): -1424.354441195
Atomization enthalpy at 298.15 K (kcal/mol): -1432.651992702
Atomization free energy at 298.15 K (kcal/mol): -1315.387503345