Molecule SMILES: c1nc(c(c(=O)o1)F)N
Rotational constants A, B, C (GHz): 2.42149, 1.911, 1.06838
Dipole moment mu (Debye): 4.7998
Isotropic polarizability alpha (Bohr^3): 62.26
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): -0.049
HOMO-LUMO gap (Hartree): 0.1801
Electronic spatial extent r2 (Bohr^2): 993.585
Zero-point vibrational energy (Hartree): 0.077555
Internal energy at 0 K (Hartree): -513.966301
Internal energy at 298.15 K (Hartree): -513.958877
Enthalpy at 298.15 K (Hartree): -513.957933
Free energy at 298.15 K (Hartree): -513.998202
Heat capacity at 298.15 K (cal/mol K): 27.509
Atomization energy at 0 K (kcal/mol): -1294.4155250561
Atomization energy at 298.15 K (kcal/mol): -1300.4220412041
Atomization enthalpy at 298.15 K (kcal/mol): -1306.9399771871
Atomization free energy at 298.15 K (kcal/mol): -1210.936120259