Molecule SMILES: c1c([nH]c(=O)nc1F)N
Rotational constants A, B, C (GHz): 2.04112, 1.82476, 0.96398
Dipole moment mu (Debye): 8.0522
Isotropic polarizability alpha (Bohr^3): 64.99
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.2007
Electronic spatial extent r2 (Bohr^2): 1092.5047
Zero-point vibrational energy (Hartree): 0.09046
Internal energy at 0 K (Hartree): -494.111311
Internal energy at 298.15 K (Hartree): -494.103923
Enthalpy at 298.15 K (Hartree): -494.102979
Free energy at 298.15 K (Hartree): -494.143181
Heat capacity at 298.15 K (cal/mol K): 28.213
Atomization energy at 0 K (kcal/mol): -1373.139666651
Atomization energy at 298.15 K (kcal/mol): -1380.0573258671
Atomization enthalpy at 298.15 K (kcal/mol): -1387.1682578551
Atomization free energy at 298.15 K (kcal/mol): -1282.903244942