Molecule SMILES: c1ncnc(n1)C(=N)N
Rotational constants A, B, C (GHz): 4.0591, 1.32668, 1.00156
Dipole moment mu (Debye): 3.0747
Isotropic polarizability alpha (Bohr^3): 71.69
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0719
HOMO-LUMO gap (Hartree): 0.1732
Electronic spatial extent r2 (Bohr^2): 1098.4396
Zero-point vibrational energy (Hartree): 0.104101
Internal energy at 0 K (Hartree): -429.099329
Internal energy at 298.15 K (Hartree): -429.091992
Enthalpy at 298.15 K (Hartree): -429.091048
Free energy at 298.15 K (Hartree): -429.131522
Heat capacity at 298.15 K (cal/mol K): 27.271
Atomization energy at 0 K (kcal/mol): -1437.981426639
Atomization energy at 298.15 K (kcal/mol): -1445.819641558
Atomization enthalpy at 298.15 K (kcal/mol): -1453.523569551
Atomization free energy at 298.15 K (kcal/mol): -1341.070819206