Molecule SMILES: c1c(cc(=O)[nH]c1N)F
Rotational constants A, B, C (GHz): 1.97075, 1.76241, 0.93122
Dipole moment mu (Debye): 5.7467
Isotropic polarizability alpha (Bohr^3): 70.07
HOMO energy (Hartree): -0.2052
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.1867
Electronic spatial extent r2 (Bohr^2): 1137.4675
Zero-point vibrational energy (Hartree): 0.101925
Internal energy at 0 K (Hartree): -478.046469
Internal energy at 298.15 K (Hartree): -478.03893
Enthalpy at 298.15 K (Hartree): -478.037986
Free energy at 298.15 K (Hartree): -478.078352
Heat capacity at 298.15 K (cal/mol K): 29.357
Atomization energy at 0 K (kcal/mol): -1481.0548994171
Atomization energy at 298.15 K (kcal/mol): -1488.7669850271
Atomization enthalpy at 298.15 K (kcal/mol): -1496.47091302
Atomization free energy at 298.15 K (kcal/mol): -1384.449261358