Molecule SMILES: FC1=CNN=CC1=N
Rotational constants A, B, C (GHz): 3.37171, 2.28338, 1.36141
Dipole moment mu (Debye): 4.2246
Isotropic polarizability alpha (Bohr^3): 63.04
HOMO energy (Hartree): -0.2113
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.1759
Electronic spatial extent r2 (Bohr^2): 804.4704
Zero-point vibrational energy (Hartree): 0.085684
Internal energy at 0 K (Hartree): -418.800718
Internal energy at 298.15 K (Hartree): -418.79446
Enthalpy at 298.15 K (Hartree): -418.793516
Free energy at 298.15 K (Hartree): -418.831148
Heat capacity at 298.15 K (cal/mol K): 23.695
Atomization energy at 0 K (kcal/mol): -1218.763667525
Atomization energy at 298.15 K (kcal/mol): -1225.501859167
Atomization enthalpy at 298.15 K (kcal/mol): -1232.020422659
Atomization free energy at 298.15 K (kcal/mol): -1137.006774933