Molecule SMILES: c1cc(ncc1C=O)F
Rotational constants A, B, C (GHz): 5.20971, 1.00801, 0.84459
Dipole moment mu (Debye): 3.4893
Isotropic polarizability alpha (Bohr^3): 70.24
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): -0.0742
HOMO-LUMO gap (Hartree): 0.1904
Electronic spatial extent r2 (Bohr^2): 1218.5223
Zero-point vibrational energy (Hartree): 0.089964
Internal energy at 0 K (Hartree): -460.786803
Internal energy at 298.15 K (Hartree): -460.779851
Enthalpy at 298.15 K (Hartree): -460.778907
Free energy at 298.15 K (Hartree): -460.818597
Heat capacity at 298.15 K (cal/mol K): 25.634
Atomization energy at 0 K (kcal/mol): -1467.0589386811
Atomization energy at 298.15 K (kcal/mol): -1474.2514468391
Atomization enthalpy at 298.15 K (kcal/mol): -1481.362378827
Atomization free energy at 298.15 K (kcal/mol): -1377.391040126