Molecule SMILES: c1c(nc(c(=O)o1)N)F
Rotational constants A, B, C (GHz): 3.2137, 1.44199, 0.99537
Dipole moment mu (Debye): 1.6235
Isotropic polarizability alpha (Bohr^3): 62.73
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): -0.0633
HOMO-LUMO gap (Hartree): 0.1579
Electronic spatial extent r2 (Bohr^2): 1046.0612
Zero-point vibrational energy (Hartree): 0.077275
Internal energy at 0 K (Hartree): -513.96159
Internal energy at 298.15 K (Hartree): -513.954194
Enthalpy at 298.15 K (Hartree): -513.95325
Free energy at 298.15 K (Hartree): -513.993574
Heat capacity at 298.15 K (cal/mol K): 27.523
Atomization energy at 0 K (kcal/mol): -1291.459330157
Atomization energy at 298.15 K (kcal/mol): -1297.4834165571
Atomization enthalpy at 298.15 K (kcal/mol): -1304.00135254
Atomization free energy at 298.15 K (kcal/mol): -1208.032008607