Molecule SMILES: c1c(c(nc(=O)o1)N)F
Rotational constants A, B, C (GHz): 3.22035, 1.43727, 0.99375
Dipole moment mu (Debye): 5.8991
Isotropic polarizability alpha (Bohr^3): 61.44
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0541
HOMO-LUMO gap (Hartree): 0.1947
Electronic spatial extent r2 (Bohr^2): 1049.6041
Zero-point vibrational energy (Hartree): 0.077121
Internal energy at 0 K (Hartree): -513.965865
Internal energy at 298.15 K (Hartree): -513.958342
Enthalpy at 298.15 K (Hartree): -513.957398
Free energy at 298.15 K (Hartree): -513.998063
Heat capacity at 298.15 K (cal/mol K): 27.735
Atomization energy at 0 K (kcal/mol): -1294.141931132
Atomization energy at 298.15 K (kcal/mol): -1300.086323889
Atomization enthalpy at 298.15 K (kcal/mol): -1306.604259872
Atomization free energy at 298.15 K (kcal/mol): -1210.848896508