Molecule SMILES: FC1=CNC=NC1=N
Rotational constants A, B, C (GHz): 3.34396, 2.36041, 1.3837
Dipole moment mu (Debye): 6.3859
Isotropic polarizability alpha (Bohr^3): 61.72
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.1941
Electronic spatial extent r2 (Bohr^2): 795.5532
Zero-point vibrational energy (Hartree): 0.085899
Internal energy at 0 K (Hartree): -418.83137
Internal energy at 298.15 K (Hartree): -418.825096
Enthalpy at 298.15 K (Hartree): -418.824152
Free energy at 298.15 K (Hartree): -418.861855
Heat capacity at 298.15 K (cal/mol K): 23.666
Atomization energy at 0 K (kcal/mol): -1237.998073393
Atomization energy at 298.15 K (kcal/mol): -1244.726224891
Atomization enthalpy at 298.15 K (kcal/mol): -1251.244788383
Atomization free energy at 298.15 K (kcal/mol): -1156.275693796