Molecule SMILES: c1c(c(nc(=O)[nH]1)F)N
Rotational constants A, B, C (GHz): 3.22522, 1.41821, 0.98621
Dipole moment mu (Debye): 6.6873
Isotropic polarizability alpha (Bohr^3): 65.42
HOMO energy (Hartree): -0.2129
LUMO energy (Hartree): -0.0521
HOMO-LUMO gap (Hartree): 0.1608
Electronic spatial extent r2 (Bohr^2): 1077.5946
Zero-point vibrational energy (Hartree): 0.090493
Internal energy at 0 K (Hartree): -494.094485
Internal energy at 298.15 K (Hartree): -494.086994
Enthalpy at 298.15 K (Hartree): -494.086049
Free energy at 298.15 K (Hartree): -494.126594
Heat capacity at 298.15 K (cal/mol K): 28.059
Atomization energy at 0 K (kcal/mol): -1362.581200217
Atomization energy at 298.15 K (kcal/mol): -1369.434226006
Atomization enthalpy at 298.15 K (kcal/mol): -1376.544530485
Atomization free energy at 298.15 K (kcal/mol): -1272.494753159