Molecule SMILES: c1cc([nH]c(=O)c1F)N
Rotational constants A, B, C (GHz): 3.16304, 1.35957, 0.95205
Dipole moment mu (Debye): 6.2995
Isotropic polarizability alpha (Bohr^3): 70.84
HOMO energy (Hartree): -0.1984
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.1733
Electronic spatial extent r2 (Bohr^2): 1123.04
Zero-point vibrational energy (Hartree): 0.102077
Internal energy at 0 K (Hartree): -478.036802
Internal energy at 298.15 K (Hartree): -478.029242
Enthalpy at 298.15 K (Hartree): -478.028298
Free energy at 298.15 K (Hartree): -478.068694
Heat capacity at 298.15 K (cal/mol K): 29.174
Atomization energy at 0 K (kcal/mol): -1474.9887699141
Atomization energy at 298.15 K (kcal/mol): -1482.6876778351
Atomization enthalpy at 298.15 K (kcal/mol): -1490.3916058281
Atomization free energy at 298.15 K (kcal/mol): -1378.388779436