Molecule SMILES: CNc1c(cn[nH]1)N
Rotational constants A, B, C (GHz): 3.204, 1.90874, 1.22942
Dipole moment mu (Debye): 2.5689
Isotropic polarizability alpha (Bohr^3): 68.13
HOMO energy (Hartree): -0.1866
LUMO energy (Hartree): 0.0466
HOMO-LUMO gap (Hartree): 0.2332
Electronic spatial extent r2 (Bohr^2): 963.9421
Zero-point vibrational energy (Hartree): 0.133141
Internal energy at 0 K (Hartree): -376.103608
Internal energy at 298.15 K (Hartree): -376.095503
Enthalpy at 298.15 K (Hartree): -376.094559
Free energy at 298.15 K (Hartree): -376.136168
Heat capacity at 298.15 K (cal/mol K): 29.335
Atomization energy at 0 K (kcal/mol): -1492.776140028
Atomization energy at 298.15 K (kcal/mol): -1501.909533523
Atomization enthalpy at 298.15 K (kcal/mol): -1510.800081035
Atomization free energy at 298.15 K (kcal/mol): -1385.474611064