Molecule SMILES: NC=NC(C=O)C(N)=O
Rotational constants A, B, C (GHz): 2.69386, 1.11762, 0.81546
Dipole moment mu (Debye): 1.6839
Isotropic polarizability alpha (Bohr^3): 70.95
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0364
HOMO-LUMO gap (Hartree): 0.1983
Electronic spatial extent r2 (Bohr^2): 1342.1544
Zero-point vibrational energy (Hartree): 0.122681
Internal energy at 0 K (Hartree): -471.246843
Internal energy at 298.15 K (Hartree): -471.237315
Enthalpy at 298.15 K (Hartree): -471.23637
Free energy at 298.15 K (Hartree): -471.281666
Heat capacity at 298.15 K (cal/mol K): 34.14
Atomization energy at 0 K (kcal/mol): -1554.404426427
Atomization energy at 298.15 K (kcal/mol): -1562.644874615
Atomization enthalpy at 298.15 K (kcal/mol): -1571.534167109
Atomization free energy at 298.15 K (kcal/mol): -1445.877372386