Molecule SMILES: c1c(=O)c(c[nH]c1F)N
Rotational constants A, B, C (GHz): 3.31444, 1.31828, 0.94402
Dipole moment mu (Debye): 5.2098
Isotropic polarizability alpha (Bohr^3): 69.52
HOMO energy (Hartree): -0.1973
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.1863
Electronic spatial extent r2 (Bohr^2): 1121.3229
Zero-point vibrational energy (Hartree): 0.102088
Internal energy at 0 K (Hartree): -478.028554
Internal energy at 298.15 K (Hartree): -478.02102
Enthalpy at 298.15 K (Hartree): -478.020076
Free energy at 298.15 K (Hartree): -478.060308
Heat capacity at 298.15 K (cal/mol K): 29.433
Atomization energy at 0 K (kcal/mol): -1469.813075682
Atomization energy at 298.15 K (kcal/mol): -1477.5282988371
Atomization enthalpy at 298.15 K (kcal/mol): -1485.23222683
Atomization free energy at 298.15 K (kcal/mol): -1373.126488962