Molecule SMILES: c1cc([nH]c(=O)c1N)F
Rotational constants A, B, C (GHz): 3.2454, 1.3485, 0.95351
Dipole moment mu (Debye): 2.3725
Isotropic polarizability alpha (Bohr^3): 70.6
HOMO energy (Hartree): -0.1899
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.1681
Electronic spatial extent r2 (Bohr^2): 1114.064
Zero-point vibrational energy (Hartree): 0.102368
Internal energy at 0 K (Hartree): -478.043099
Internal energy at 298.15 K (Hartree): -478.035709
Enthalpy at 298.15 K (Hartree): -478.034765
Free energy at 298.15 K (Hartree): -478.074755
Heat capacity at 298.15 K (cal/mol K): 28.983
Atomization energy at 0 K (kcal/mol): -1478.940194087
Atomization energy at 298.15 K (kcal/mol): -1486.745778538
Atomization enthalpy at 298.15 K (kcal/mol): -1494.4497065311
Atomization free energy at 298.15 K (kcal/mol): -1382.192111485