Molecule SMILES: c1(c(=O)onc(n1)N)F
Rotational constants A, B, C (GHz): 3.12624, 1.50662, 1.0177
Dipole moment mu (Debye): 4.534
Isotropic polarizability alpha (Bohr^3): 57.33
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): -0.0974
HOMO-LUMO gap (Hartree): 0.1574
Electronic spatial extent r2 (Bohr^2): 1025.9924
Zero-point vibrational energy (Hartree): 0.065096
Internal energy at 0 K (Hartree): -529.966636
Internal energy at 298.15 K (Hartree): -529.959418
Enthalpy at 298.15 K (Hartree): -529.958474
Free energy at 298.15 K (Hartree): -529.99854
Heat capacity at 298.15 K (cal/mol K): 26.607
Atomization energy at 0 K (kcal/mol): -1146.021569227
Atomization energy at 298.15 K (kcal/mol): -1151.268171976
Atomization enthalpy at 298.15 K (kcal/mol): -1157.1931119541
Atomization free energy at 298.15 K (kcal/mol): -1068.921420924