Molecule SMILES: c1c-2ncnc2[nH]cn1
Rotational constants A, B, C (GHz): 4.09686, 1.76509, 1.23361
Dipole moment mu (Debye): 3.9762
Isotropic polarizability alpha (Bohr^3): 73.68
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0703
HOMO-LUMO gap (Hartree): 0.1797
Electronic spatial extent r2 (Bohr^2): 904.3388
Zero-point vibrational energy (Hartree): 0.09536
Internal energy at 0 K (Hartree): -411.859812
Internal energy at 298.15 K (Hartree): -411.854177
Enthalpy at 298.15 K (Hartree): -411.853233
Free energy at 298.15 K (Hartree): -411.889768
Heat capacity at 298.15 K (cal/mol K): 22.372
Atomization energy at 0 K (kcal/mol): -1436.629144744
Atomization energy at 298.15 K (kcal/mol): -1444.647454746
Atomization enthalpy at 298.15 K (kcal/mol): -1451.758386734
Atomization free energy at 298.15 K (kcal/mol): -1345.308387483