Molecule SMILES: c1c(c(n[nH]c1=O)N)F
Rotational constants A, B, C (GHz): 3.17048, 1.40226, 0.97316
Dipole moment mu (Debye): 3.9995
Isotropic polarizability alpha (Bohr^3): 65.52
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): -0.0559
HOMO-LUMO gap (Hartree): 0.1619
Electronic spatial extent r2 (Bohr^2): 1086.4354
Zero-point vibrational energy (Hartree): 0.090408
Internal energy at 0 K (Hartree): -494.069176
Internal energy at 298.15 K (Hartree): -494.061826
Enthalpy at 298.15 K (Hartree): -494.060882
Free energy at 298.15 K (Hartree): -494.100923
Heat capacity at 298.15 K (cal/mol K): 28.18
Atomization energy at 0 K (kcal/mol): -1346.699574936
Atomization energy at 298.15 K (kcal/mol): -1353.641079494
Atomization enthalpy at 298.15 K (kcal/mol): -1360.752011482
Atomization free energy at 298.15 K (kcal/mol): -1256.38596962