Molecule SMILES: N=C1ON=NC(=O)O1
Rotational constants A, B, C (GHz): 4.10845, 2.15052, 1.43242
Dipole moment mu (Debye): 1.9581
Isotropic polarizability alpha (Bohr^3): 50.36
HOMO energy (Hartree): -0.3061
LUMO energy (Hartree): -0.1318
HOMO-LUMO gap (Hartree): 0.1744
Electronic spatial extent r2 (Bohr^2): 752.6829
Zero-point vibrational energy (Hartree): 0.046446
Internal energy at 0 K (Hartree): -466.615089
Internal energy at 298.15 K (Hartree): -466.60857
Enthalpy at 298.15 K (Hartree): -466.607625
Free energy at 298.15 K (Hartree): -466.646789
Heat capacity at 298.15 K (cal/mol K): 22.292
Atomization energy at 0 K (kcal/mol): -926.173163568
Atomization energy at 298.15 K (kcal/mol): -930.080662111
Atomization enthalpy at 298.15 K (kcal/mol): -934.819610079
Atomization free energy at 298.15 K (kcal/mol): -864.670378969