Molecule SMILES: CNC1=NC(=N)ON=N1
Rotational constants A, B, C (GHz): 4.03496, 1.21075, 0.9368
Dipole moment mu (Debye): 4.6474
Isotropic polarizability alpha (Bohr^3): 73.51
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0944
HOMO-LUMO gap (Hartree): 0.1485
Electronic spatial extent r2 (Bohr^2): 1183.1444
Zero-point vibrational energy (Hartree): 0.10052
Internal energy at 0 K (Hartree): -466.143235
Internal energy at 298.15 K (Hartree): -466.134931
Enthalpy at 298.15 K (Hartree): -466.133986
Free energy at 298.15 K (Hartree): -466.177302
Heat capacity at 298.15 K (cal/mol K): 29.021
Atomization energy at 0 K (kcal/mol): -1328.85698403
Atomization energy at 298.15 K (kcal/mol): -1336.087770237
Atomization enthalpy at 298.15 K (kcal/mol): -1343.791070721
Atomization free energy at 298.15 K (kcal/mol): -1232.866304791