Molecule SMILES: c1c(=O)[nH]c(cn1)F
Rotational constants A, B, C (GHz): 3.80836, 1.96701, 1.29708
Dipole moment mu (Debye): 2.7364
Isotropic polarizability alpha (Bohr^3): 56.98
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0643
HOMO-LUMO gap (Hartree): 0.1737
Electronic spatial extent r2 (Bohr^2): 818.8727
Zero-point vibrational energy (Hartree): 0.073353
Internal energy at 0 K (Hartree): -438.73507
Internal energy at 298.15 K (Hartree): -438.729135
Enthalpy at 298.15 K (Hartree): -438.728191
Free energy at 298.15 K (Hartree): -438.765278
Heat capacity at 298.15 K (cal/mol K): 22.342
Atomization energy at 0 K (kcal/mol): -1189.839895188
Atomization energy at 298.15 K (kcal/mol): -1195.892219493
Atomization enthalpy at 298.15 K (kcal/mol): -1201.81778698
Atomization free energy at 298.15 K (kcal/mol): -1114.681259731