Molecule SMILES: NCC1=NC(=N)NN=N1
Rotational constants A, B, C (GHz): 2.97576, 1.35526, 0.94097
Dipole moment mu (Debye): 2.6387
Isotropic polarizability alpha (Bohr^3): 72.16
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.0902
HOMO-LUMO gap (Hartree): 0.1594
Electronic spatial extent r2 (Bohr^2): 1179.6673
Zero-point vibrational energy (Hartree): 0.114242
Internal energy at 0 K (Hartree): -446.271675
Internal energy at 298.15 K (Hartree): -446.263506
Enthalpy at 298.15 K (Hartree): -446.262562
Free energy at 298.15 K (Hartree): -446.305194
Heat capacity at 298.15 K (cal/mol K): 29.407
Atomization energy at 0 K (kcal/mol): -1397.183301495
Atomization energy at 298.15 K (kcal/mol): -1405.387354161
Atomization enthalpy at 298.15 K (kcal/mol): -1413.684278159
Atomization free energy at 298.15 K (kcal/mol): -1294.111183191