Molecule SMILES: c1nc(nnn1)NC=N
Rotational constants A, B, C (GHz): 4.62626, 1.19257, 0.94815
Dipole moment mu (Debye): 5.6027
Isotropic polarizability alpha (Bohr^3): 71.88
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0835
HOMO-LUMO gap (Hartree): 0.1636
Electronic spatial extent r2 (Bohr^2): 1138.0952
Zero-point vibrational energy (Hartree): 0.090896
Internal energy at 0 K (Hartree): -445.084159
Internal energy at 298.15 K (Hartree): -445.076778
Enthalpy at 298.15 K (Hartree): -445.075834
Free energy at 298.15 K (Hartree): -445.117044
Heat capacity at 298.15 K (cal/mol K): 25.937
Atomization energy at 0 K (kcal/mol): -1279.857943765
Atomization energy at 298.15 K (kcal/mol): -1286.779368035
Atomization enthalpy at 298.15 K (kcal/mol): -1293.890300023
Atomization free energy at 298.15 K (kcal/mol): -1189.758946527