Molecule SMILES: CN1N=NC(=N)OC1=O
Rotational constants A, B, C (GHz): 3.33524, 1.55068, 1.06562
Dipole moment mu (Debye): 3.4394
Isotropic polarizability alpha (Bohr^3): 66.81
HOMO energy (Hartree): -0.2838
LUMO energy (Hartree): -0.098
HOMO-LUMO gap (Hartree): 0.1858
Electronic spatial extent r2 (Bohr^2): 1036.6379
Zero-point vibrational energy (Hartree): 0.088954
Internal energy at 0 K (Hartree): -486.06067
Internal energy at 298.15 K (Hartree): -486.052857
Enthalpy at 298.15 K (Hartree): -486.051913
Free energy at 298.15 K (Hartree): -486.09411
Heat capacity at 298.15 K (cal/mol K): 27.284
Atomization energy at 0 K (kcal/mol): -1289.31764194
Atomization energy at 298.15 K (kcal/mol): -1295.967982322
Atomization enthalpy at 298.15 K (kcal/mol): -1303.07891431
Atomization free energy at 298.15 K (kcal/mol): -1199.671078691