Molecule SMILES: CN1N=NC(=N)C(N)=N1
Rotational constants A, B, C (GHz): 3.24551, 1.51174, 1.0381
Dipole moment mu (Debye): 3.5341
Isotropic polarizability alpha (Bohr^3): 78.29
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): -0.0421
HOMO-LUMO gap (Hartree): 0.1709
Electronic spatial extent r2 (Bohr^2): 1092.3497
Zero-point vibrational energy (Hartree): 0.113649
Internal energy at 0 K (Hartree): -446.271424
Internal energy at 298.15 K (Hartree): -446.263121
Enthalpy at 298.15 K (Hartree): -446.262176
Free energy at 298.15 K (Hartree): -446.304415
Heat capacity at 298.15 K (cal/mol K): 30.326
Atomization energy at 0 K (kcal/mol): -1397.025796736
Atomization energy at 298.15 K (kcal/mol): -1405.145763196
Atomization enthalpy at 298.15 K (kcal/mol): -1413.442059685
Atomization free energy at 298.15 K (kcal/mol): -1293.62235368