Molecule SMILES: C(=Nc1nc(on1)N)N
Rotational constants A, B, C (GHz): 7.17774, 0.84101, 0.76288
Dipole moment mu (Debye): 1.2909
Isotropic polarizability alpha (Bohr^3): 71.32
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): -0.0058
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1410.0588
Zero-point vibrational energy (Hartree): 0.102331
Internal energy at 0 K (Hartree): -466.202754
Internal energy at 298.15 K (Hartree): -466.194502
Enthalpy at 298.15 K (Hartree): -466.193558
Free energy at 298.15 K (Hartree): -466.235673
Heat capacity at 298.15 K (cal/mol K): 30.105
Atomization energy at 0 K (kcal/mol): -1366.205692201
Atomization energy at 298.15 K (kcal/mol): -1373.469108876
Atomization enthalpy at 298.15 K (kcal/mol): -1381.173036869
Atomization free energy at 298.15 K (kcal/mol): -1269.49463263