Molecule SMILES: CC1=NC(F)=CNC1=N
Rotational constants A, B, C (GHz): 3.03503, 1.39957, 0.96347
Dipole moment mu (Debye): 3.5336
Isotropic polarizability alpha (Bohr^3): 75.23
HOMO energy (Hartree): -0.2032
LUMO energy (Hartree): -0.0536
HOMO-LUMO gap (Hartree): 0.1496
Electronic spatial extent r2 (Bohr^2): 1133.0707
Zero-point vibrational energy (Hartree): 0.112843
Internal energy at 0 K (Hartree): -458.128254
Internal energy at 298.15 K (Hartree): -458.120483
Enthalpy at 298.15 K (Hartree): -458.119538
Free energy at 298.15 K (Hartree): -458.160529
Heat capacity at 298.15 K (cal/mol K): 29.684
Atomization energy at 0 K (kcal/mol): -1520.1047844871
Atomization energy at 298.15 K (kcal/mol): -1528.559840753
Atomization enthalpy at 298.15 K (kcal/mol): -1536.856137242
Atomization free energy at 298.15 K (kcal/mol): -1417.007565823