Molecule SMILES: FC1=NC(=N)NC=N1
Rotational constants A, B, C (GHz): 4.11146, 2.00662, 1.34848
Dipole moment mu (Debye): 3.4093
Isotropic polarizability alpha (Bohr^3): 55.71
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0614
HOMO-LUMO gap (Hartree): 0.1855
Electronic spatial extent r2 (Bohr^2): 798.2902
Zero-point vibrational energy (Hartree): 0.074973
Internal energy at 0 K (Hartree): -434.915822
Internal energy at 298.15 K (Hartree): -434.909969
Enthalpy at 298.15 K (Hartree): -434.909025
Free energy at 298.15 K (Hartree): -434.946077
Heat capacity at 298.15 K (cal/mol K): 21.671
Atomization energy at 0 K (kcal/mol): -1142.388292117
Atomization energy at 298.15 K (kcal/mol): -1148.491444651
Atomization enthalpy at 298.15 K (kcal/mol): -1154.417012138
Atomization free energy at 298.15 K (kcal/mol): -1066.898959417