Molecule SMILES: c1cc(=O)[nH]c(c1N)F
Rotational constants A, B, C (GHz): 3.05195, 1.38996, 0.95684
Dipole moment mu (Debye): 4.171
Isotropic polarizability alpha (Bohr^3): 70.24
HOMO energy (Hartree): -0.197
LUMO energy (Hartree): -0.037
HOMO-LUMO gap (Hartree): 0.16
Electronic spatial extent r2 (Bohr^2): 1119.6261
Zero-point vibrational energy (Hartree): 0.101945
Internal energy at 0 K (Hartree): -478.031448
Internal energy at 298.15 K (Hartree): -478.023794
Enthalpy at 298.15 K (Hartree): -478.02285
Free energy at 298.15 K (Hartree): -478.06351
Heat capacity at 298.15 K (cal/mol K): 29.145
Atomization energy at 0 K (kcal/mol): -1471.629086728
Atomization energy at 298.15 K (kcal/mol): -1479.269008803
Atomization enthalpy at 298.15 K (kcal/mol): -1486.972936796
Atomization free energy at 298.15 K (kcal/mol): -1375.13577278