Molecule SMILES: c1ncnc(n1)N
Rotational constants A, B, C (GHz): 6.31354, 2.91643, 1.99492
Dipole moment mu (Debye): 2.6127
Isotropic polarizability alpha (Bohr^3): 53.66
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.0356
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 589.2643
Zero-point vibrational energy (Hartree): 0.081891
Internal energy at 0 K (Hartree): -335.683118
Internal energy at 298.15 K (Hartree): -335.677266
Enthalpy at 298.15 K (Hartree): -335.676322
Free energy at 298.15 K (Hartree): -335.713378
Heat capacity at 298.15 K (cal/mol K): 20.266
Atomization energy at 0 K (kcal/mol): -1133.448171394
Atomization energy at 298.15 K (kcal/mol): -1139.551951437
Atomization enthalpy at 298.15 K (kcal/mol): -1145.478146433
Atomization free energy at 298.15 K (kcal/mol): -1060.572413679