Molecule SMILES: CN1C=NC(=N)N=N1
Rotational constants A, B, C (GHz): 5.57868, 1.72437, 1.35988
Dipole moment mu (Debye): 5.5643
Isotropic polarizability alpha (Bohr^3): 66.5
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0702
HOMO-LUMO gap (Hartree): 0.1766
Electronic spatial extent r2 (Bohr^2): 859.0839
Zero-point vibrational energy (Hartree): 0.096409
Internal energy at 0 K (Hartree): -390.927246
Internal energy at 298.15 K (Hartree): -390.920226
Enthalpy at 298.15 K (Hartree): -390.919282
Free energy at 298.15 K (Hartree): -390.959358
Heat capacity at 298.15 K (cal/mol K): 24.623
Atomization energy at 0 K (kcal/mol): -1233.84584634
Atomization energy at 298.15 K (kcal/mol): -1240.993801359
Atomization enthalpy at 298.15 K (kcal/mol): -1248.105360856
Atomization free energy at 298.15 K (kcal/mol): -1146.011529083