Molecule SMILES: FC1=NNC(=O)NC1=N
Rotational constants A, B, C (GHz): 3.2573, 1.44717, 1.002
Dipole moment mu (Debye): 1.2377
Isotropic polarizability alpha (Bohr^3): 61.24
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): -0.0647
HOMO-LUMO gap (Hartree): 0.1944
Electronic spatial extent r2 (Bohr^2): 1040.5831
Zero-point vibrational energy (Hartree): 0.079293
Internal energy at 0 K (Hartree): -510.129844
Internal energy at 298.15 K (Hartree): -510.122781
Enthalpy at 298.15 K (Hartree): -510.121837
Free energy at 298.15 K (Hartree): -510.161667
Heat capacity at 298.15 K (cal/mol K): 26.411
Atomization energy at 0 K (kcal/mol): -1236.165119604
Atomization energy at 298.15 K (kcal/mol): -1242.397538992
Atomization enthalpy at 298.15 K (kcal/mol): -1248.915474975
Atomization free energy at 298.15 K (kcal/mol): -1152.276578939