Molecule SMILES: OC1=NC(F)=NC(=N)O1
Rotational constants A, B, C (GHz): 2.12136, 1.96301, 1.01956
Dipole moment mu (Debye): 2.9214
Isotropic polarizability alpha (Bohr^3): 56.98
HOMO energy (Hartree): -0.2654
LUMO energy (Hartree): -0.0584
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 1016.7738
Zero-point vibrational energy (Hartree): 0.066704
Internal energy at 0 K (Hartree): -530.021451
Internal energy at 298.15 K (Hartree): -530.014747
Enthalpy at 298.15 K (Hartree): -530.013802
Free energy at 298.15 K (Hartree): -530.053101
Heat capacity at 298.15 K (cal/mol K): 24.683
Atomization energy at 0 K (kcal/mol): -1180.418475062
Atomization energy at 298.15 K (kcal/mol): -1185.987617437
Atomization enthalpy at 298.15 K (kcal/mol): -1191.9119299061
Atomization free energy at 298.15 K (kcal/mol): -1103.158939473