Molecule SMILES: FC1=CNN=NC1=N
Rotational constants A, B, C (GHz): 3.38578, 2.36828, 1.39353
Dipole moment mu (Debye): 5.0804
Isotropic polarizability alpha (Bohr^3): 59.2
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): -0.0592
HOMO-LUMO gap (Hartree): 0.171
Electronic spatial extent r2 (Bohr^2): 776.2412
Zero-point vibrational energy (Hartree): 0.072967
Internal energy at 0 K (Hartree): -434.825781
Internal energy at 298.15 K (Hartree): -434.819548
Enthalpy at 298.15 K (Hartree): -434.818604
Free energy at 298.15 K (Hartree): -434.856393
Heat capacity at 298.15 K (cal/mol K): 23.074
Atomization energy at 0 K (kcal/mol): -1085.886754248
Atomization energy at 298.15 K (kcal/mol): -1091.751453362
Atomization enthalpy at 298.15 K (kcal/mol): -1097.677020849
Atomization free energy at 298.15 K (kcal/mol): -1010.6214422611