Molecule SMILES: c1(c(=O)[nH]nc(n1)F)N
Rotational constants A, B, C (GHz): 3.28815, 1.44873, 1.00565
Dipole moment mu (Debye): 2.3811
Isotropic polarizability alpha (Bohr^3): 61.04
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.0573
HOMO-LUMO gap (Hartree): 0.177
Electronic spatial extent r2 (Bohr^2): 1035.5682
Zero-point vibrational energy (Hartree): 0.079327
Internal energy at 0 K (Hartree): -510.140517
Internal energy at 298.15 K (Hartree): -510.133446
Enthalpy at 298.15 K (Hartree): -510.132502
Free energy at 298.15 K (Hartree): -510.172054
Heat capacity at 298.15 K (cal/mol K): 26.78
Atomization energy at 0 K (kcal/mol): -1242.862523161
Atomization energy at 298.15 K (kcal/mol): -1249.089922477
Atomization enthalpy at 298.15 K (kcal/mol): -1255.60785846
Atomization free energy at 298.15 K (kcal/mol): -1158.794514922