Molecule SMILES: OC1=NC(O)=NC(=O)O1
Rotational constants A, B, C (GHz): 2.09379, 1.69177, 0.93572
Dipole moment mu (Debye): 1.2608
Isotropic polarizability alpha (Bohr^3): 58.35
HOMO energy (Hartree): -0.2813
LUMO energy (Hartree): -0.0566
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1104.2231
Zero-point vibrational energy (Hartree): 0.065624
Internal energy at 0 K (Hartree): -525.910186
Internal energy at 298.15 K (Hartree): -525.902322
Enthalpy at 298.15 K (Hartree): -525.901377
Free energy at 298.15 K (Hartree): -525.943768
Heat capacity at 298.15 K (cal/mol K): 27.186
Atomization energy at 0 K (kcal/mol): -1219.429454574
Atomization energy at 298.15 K (kcal/mol): -1224.270686509
Atomization enthalpy at 298.15 K (kcal/mol): -1230.194998978
Atomization free energy at 298.15 K (kcal/mol): -1143.347125869