Molecule SMILES: CCN1N=NC(=N)N=N1
Rotational constants A, B, C (GHz): 4.7706, 1.14896, 1.00934
Dipole moment mu (Debye): 4.1885
Isotropic polarizability alpha (Bohr^3): 74.74
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0858
HOMO-LUMO gap (Hartree): 0.1628
Electronic spatial extent r2 (Bohr^2): 1165.5985
Zero-point vibrational energy (Hartree): 0.112161
Internal energy at 0 K (Hartree): -446.217391
Internal energy at 298.15 K (Hartree): -446.20945
Enthalpy at 298.15 K (Hartree): -446.208505
Free energy at 298.15 K (Hartree): -446.250414
Heat capacity at 298.15 K (cal/mol K): 28.909
Atomization energy at 0 K (kcal/mol): -1363.119602939
Atomization energy at 298.15 K (kcal/mol): -1371.466727657
Atomization enthalpy at 298.15 K (kcal/mol): -1379.763024146
Atomization free energy at 298.15 K (kcal/mol): -1259.736240171