Molecule SMILES: CNc1cncnc1
Rotational constants A, B, C (GHz): 5.28817, 1.5634, 1.21877
Dipole moment mu (Debye): 4.1711
Isotropic polarizability alpha (Bohr^3): 71.61
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.1862
Electronic spatial extent r2 (Bohr^2): 954.1461
Zero-point vibrational energy (Hartree): 0.12167
Internal energy at 0 K (Hartree): -358.888042
Internal energy at 298.15 K (Hartree): -358.880992
Enthalpy at 298.15 K (Hartree): -358.880047
Free energy at 298.15 K (Hartree): -358.919348
Heat capacity at 298.15 K (cal/mol K): 25.924
Atomization energy at 0 K (kcal/mol): -1506.453326192
Atomization energy at 298.15 K (kcal/mol): -1515.360816447
Atomization enthalpy at 298.15 K (kcal/mol): -1523.657740445
Atomization free energy at 298.15 K (kcal/mol): -1405.358488747