Molecule SMILES: NC1=NNC=C(F)C1=N
Rotational constants A, B, C (GHz): 2.45195, 1.79964, 1.03838
Dipole moment mu (Debye): 3.236
Isotropic polarizability alpha (Bohr^3): 72.33
HOMO energy (Hartree): -0.1896
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.1681
Electronic spatial extent r2 (Bohr^2): 1039.9111
Zero-point vibrational energy (Hartree): 0.102654
Internal energy at 0 K (Hartree): -474.162333
Internal energy at 298.15 K (Hartree): -474.154717
Enthalpy at 298.15 K (Hartree): -474.153773
Free energy at 298.15 K (Hartree): -474.194131
Heat capacity at 298.15 K (cal/mol K): 29.632
Atomization energy at 0 K (kcal/mol): -1392.885492354
Atomization energy at 298.15 K (kcal/mol): -1400.548632262
Atomization enthalpy at 298.15 K (kcal/mol): -1408.252560255
Atomization free energy at 298.15 K (kcal/mol): -1295.866325864