Molecule SMILES: OC1=NC(=O)OC(=N)O1
Rotational constants A, B, C (GHz): 2.14085, 2.05546, 1.04864
Dipole moment mu (Debye): 2.3888
Isotropic polarizability alpha (Bohr^3): 56.27
HOMO energy (Hartree): -0.3008
LUMO energy (Hartree): -0.0533
HOMO-LUMO gap (Hartree): 0.2474
Electronic spatial extent r2 (Bohr^2): 1006.3679
Zero-point vibrational energy (Hartree): 0.066368
Internal energy at 0 K (Hartree): -525.888126
Internal energy at 298.15 K (Hartree): -525.881169
Enthalpy at 298.15 K (Hartree): -525.880225
Free energy at 298.15 K (Hartree): -525.920349
Heat capacity at 298.15 K (cal/mol K): 25.081
Atomization energy at 0 K (kcal/mol): -1205.5866060341
Atomization energy at 298.15 K (kcal/mol): -1210.996988632
Atomization enthalpy at 298.15 K (kcal/mol): -1216.92192861
Atomization free energy at 298.15 K (kcal/mol): -1128.651492598