Molecule SMILES: c1nnc2n1nc([nH]2)N
Rotational constants A, B, C (GHz): 5.60626, 1.3568, 1.09461
Dipole moment mu (Debye): 6.8738
Isotropic polarizability alpha (Bohr^3): 65.64
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2413
Electronic spatial extent r2 (Bohr^2): 1003.3715
Zero-point vibrational energy (Hartree): 0.093206
Internal energy at 0 K (Hartree): -445.106972
Internal energy at 298.15 K (Hartree): -445.10031
Enthalpy at 298.15 K (Hartree): -445.099366
Free energy at 298.15 K (Hartree): -445.137798
Heat capacity at 298.15 K (cal/mol K): 25.782
Atomization energy at 0 K (kcal/mol): -1294.173306582
Atomization energy at 298.15 K (kcal/mol): -1301.545909823
Atomization enthalpy at 298.15 K (kcal/mol): -1308.656841811
Atomization free energy at 298.15 K (kcal/mol): -1202.782268313