Molecule SMILES: CN1N=NC(=N)NC1=O
Rotational constants A, B, C (GHz): 3.30689, 1.50924, 1.04307
Dipole moment mu (Debye): 1.7699
Isotropic polarizability alpha (Bohr^3): 70.48
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): -0.0805
HOMO-LUMO gap (Hartree): 0.1816
Electronic spatial extent r2 (Bohr^2): 1066.2836
Zero-point vibrational energy (Hartree): 0.102158
Internal energy at 0 K (Hartree): -466.197913
Internal energy at 298.15 K (Hartree): -466.190045
Enthalpy at 298.15 K (Hartree): -466.189101
Free energy at 298.15 K (Hartree): -466.230856
Heat capacity at 298.15 K (cal/mol K): 28.244
Atomization energy at 0 K (kcal/mol): -1363.167921132
Atomization energy at 298.15 K (kcal/mol): -1370.672301263
Atomization enthalpy at 298.15 K (kcal/mol): -1378.376229256
Atomization free energy at 298.15 K (kcal/mol): -1266.471921777