Molecule SMILES: NC1=CC(=N)N=C(F)N1
Rotational constants A, B, C (GHz): 1.96653, 1.87158, 0.96094
Dipole moment mu (Debye): 6.2424
Isotropic polarizability alpha (Bohr^3): 70.43
HOMO energy (Hartree): -0.2084
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 1117.0144
Zero-point vibrational energy (Hartree): 0.102857
Internal energy at 0 K (Hartree): -474.19488
Internal energy at 298.15 K (Hartree): -474.18732
Enthalpy at 298.15 K (Hartree): -474.186376
Free energy at 298.15 K (Hartree): -474.226881
Heat capacity at 298.15 K (cal/mol K): 29.056
Atomization energy at 0 K (kcal/mol): -1413.309027777
Atomization energy at 298.15 K (kcal/mol): -1421.007308189
Atomization enthalpy at 298.15 K (kcal/mol): -1428.711236182
Atomization free energy at 298.15 K (kcal/mol): -1316.417245614