Molecule SMILES: OC1=CC(F)=NC(=N)O1
Rotational constants A, B, C (GHz): 2.14446, 1.81616, 0.98335
Dipole moment mu (Debye): 3.0803
Isotropic polarizability alpha (Bohr^3): 62.35
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.0489
HOMO-LUMO gap (Hartree): 0.1879
Electronic spatial extent r2 (Bohr^2): 1060.2988
Zero-point vibrational energy (Hartree): 0.077528
Internal energy at 0 K (Hartree): -513.953539
Internal energy at 298.15 K (Hartree): -513.946504
Enthalpy at 298.15 K (Hartree): -513.945559
Free energy at 298.15 K (Hartree): -513.9854
Heat capacity at 298.15 K (cal/mol K): 26.461
Atomization energy at 0 K (kcal/mol): -1286.407255198
Atomization energy at 298.15 K (kcal/mol): -1292.657872347
Atomization enthalpy at 298.15 K (kcal/mol): -1299.175180821
Atomization free energy at 298.15 K (kcal/mol): -1202.9027500411