Molecule SMILES: FC1=CC(=N)NC=N1
Rotational constants A, B, C (GHz): 4.08681, 1.8661, 1.28112
Dipole moment mu (Debye): 3.986
Isotropic polarizability alpha (Bohr^3): 61
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): -0.044
HOMO-LUMO gap (Hartree): 0.1788
Electronic spatial extent r2 (Bohr^2): 844.6179
Zero-point vibrational energy (Hartree): 0.086105
Internal energy at 0 K (Hartree): -418.849168
Internal energy at 298.15 K (Hartree): -418.843123
Enthalpy at 298.15 K (Hartree): -418.842179
Free energy at 298.15 K (Hartree): -418.87944
Heat capacity at 298.15 K (cal/mol K): 23.107
Atomization energy at 0 K (kcal/mol): -1249.166478575
Atomization energy at 298.15 K (kcal/mol): -1256.038329634
Atomization enthalpy at 298.15 K (kcal/mol): -1262.556893126
Atomization free energy at 298.15 K (kcal/mol): -1167.310439561