Molecule SMILES: c1c(c(n[nH]c1=O)F)F
Rotational constants A, B, C (GHz): 3.16274, 1.39204, 0.9666
Dipole moment mu (Debye): 1.0548
Isotropic polarizability alpha (Bohr^3): 56.88
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): -0.076
HOMO-LUMO gap (Hartree): 0.1774
Electronic spatial extent r2 (Bohr^2): 1047.877
Zero-point vibrational energy (Hartree): 0.065524
Internal energy at 0 K (Hartree): -537.962095
Internal energy at 298.15 K (Hartree): -537.955338
Enthalpy at 298.15 K (Hartree): -537.954394
Free energy at 298.15 K (Hartree): -537.993591
Heat capacity at 298.15 K (cal/mol K): 25.189
Atomization energy at 0 K (kcal/mol): -1195.2163923
Atomization energy at 298.15 K (kcal/mol): -1200.752904207
Atomization enthalpy at 298.15 K (kcal/mol): -1206.677844185
Atomization free energy at 298.15 K (kcal/mol): -1118.2555509951