Molecule SMILES: c1c(c(=O)c(no1)N)F
Rotational constants A, B, C (GHz): 2.46439, 1.80817, 1.04326
Dipole moment mu (Debye): 1.5186
Isotropic polarizability alpha (Bohr^3): 62.0
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.067
HOMO-LUMO gap (Hartree): 0.1739
Electronic spatial extent r2 (Bohr^2): 1008.3387
Zero-point vibrational energy (Hartree): 0.076744
Internal energy at 0 K (Hartree): -513.89714
Internal energy at 298.15 K (Hartree): -513.88972
Enthalpy at 298.15 K (Hartree): -513.888776
Free energy at 298.15 K (Hartree): -513.929017
Heat capacity at 298.15 K (cal/mol K): 27.749
Atomization energy at 0 K (kcal/mol): -1251.0163751071
Atomization energy at 298.15 K (kcal/mol): -1257.0254012911
Atomization enthalpy at 298.15 K (kcal/mol): -1263.543337274
Atomization free energy at 298.15 K (kcal/mol): -1167.5219100941