Molecule SMILES: NC1=C(F)ON=NC1=N
Rotational constants A, B, C (GHz): 2.47534, 1.50481, 0.9364
Dipole moment mu (Debye): 1.9997
Isotropic polarizability alpha (Bohr^3): 80.11
HOMO energy (Hartree): -0.1842
LUMO energy (Hartree): -0.1062
HOMO-LUMO gap (Hartree): 0.078
Electronic spatial extent r2 (Bohr^2): 1105.5542
Zero-point vibrational energy (Hartree): 0.072933
Internal energy at 0 K (Hartree): -510.057419
Internal energy at 298.15 K (Hartree): -510.048378
Enthalpy at 298.15 K (Hartree): -510.047434
Free energy at 298.15 K (Hartree): -510.091336
Heat capacity at 298.15 K (cal/mol K): 31.915
Atomization energy at 0 K (kcal/mol): -1190.717780279
Atomization energy at 298.15 K (kcal/mol): -1195.708986865
Atomization enthalpy at 298.15 K (kcal/mol): -1202.226922848
Atomization free energy at 298.15 K (kcal/mol): -1108.14324346