Molecule SMILES: OC1=CC(=N)C(O)=NN1
Rotational constants A, B, C (GHz): 3.24021, 1.39885, 0.9785
Dipole moment mu (Debye): 5.2636
Isotropic polarizability alpha (Bohr^3): 71.2
HOMO energy (Hartree): -0.2037
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.1791
Electronic spatial extent r2 (Bohr^2): 1105.8303
Zero-point vibrational energy (Hartree): 0.102485
Internal energy at 0 K (Hartree): -470.014421
Internal energy at 298.15 K (Hartree): -470.006721
Enthalpy at 298.15 K (Hartree): -470.005776
Free energy at 298.15 K (Hartree): -470.046366
Heat capacity at 298.15 K (cal/mol K): 29.77
Atomization energy at 0 K (kcal/mol): -1408.9001495431
Atomization energy at 298.15 K (kcal/mol): -1416.5105786951
Atomization enthalpy at 298.15 K (kcal/mol): -1424.2138791791
Atomization free energy at 298.15 K (kcal/mol): -1311.938086372