Molecule SMILES: OC1=NC(OC=N)=CN1
Rotational constants A, B, C (GHz): 4.79145, 0.94404, 0.78865
Dipole moment mu (Debye): 4.299
Isotropic polarizability alpha (Bohr^3): 68.24
HOMO energy (Hartree): -0.2017
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1341.448
Zero-point vibrational energy (Hartree): 0.10183
Internal energy at 0 K (Hartree): -470.038332
Internal energy at 298.15 K (Hartree): -470.030183
Enthalpy at 298.15 K (Hartree): -470.029238
Free energy at 298.15 K (Hartree): -470.072612
Heat capacity at 298.15 K (cal/mol K): 29.265
Atomization energy at 0 K (kcal/mol): -1423.9045172421
Atomization energy at 298.15 K (kcal/mol): -1431.233194853
Atomization enthalpy at 298.15 K (kcal/mol): -1438.9364953371
Atomization free energy at 298.15 K (kcal/mol): -1328.407687586