Molecule SMILES: CC1=C(F)N=CC(=N)O1
Rotational constants A, B, C (GHz): 3.00044, 1.46945, 0.99246
Dipole moment mu (Debye): 0.6415
Isotropic polarizability alpha (Bohr^3): 72.51
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): -0.0803
HOMO-LUMO gap (Hartree): 0.1443
Electronic spatial extent r2 (Bohr^2): 1098.7716
Zero-point vibrational energy (Hartree): 0.099903
Internal energy at 0 K (Hartree): -477.991405
Internal energy at 298.15 K (Hartree): -477.983661
Enthalpy at 298.15 K (Hartree): -477.982716
Free energy at 298.15 K (Hartree): -478.023987
Heat capacity at 298.15 K (cal/mol K): 28.531
Atomization energy at 0 K (kcal/mol): -1446.501743841
Atomization energy at 298.15 K (kcal/mol): -1454.085190106
Atomization enthalpy at 298.15 K (kcal/mol): -1461.78849059
Atomization free energy at 298.15 K (kcal/mol): -1350.334734573