Molecule SMILES: c1c(=O)[nH]nc(n1)F
Rotational constants A, B, C (GHz): 5.97828, 1.62718, 1.27905
Dipole moment mu (Debye): 0.537
Isotropic polarizability alpha (Bohr^3): 51.95
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): -0.1006
HOMO-LUMO gap (Hartree): 0.1603
Electronic spatial extent r2 (Bohr^2): 815.3785
Zero-point vibrational energy (Hartree): 0.061672
Internal energy at 0 K (Hartree): -454.765739
Internal energy at 298.15 K (Hartree): -454.759957
Enthalpy at 298.15 K (Hartree): -454.759013
Free energy at 298.15 K (Hartree): -454.795892
Heat capacity at 298.15 K (cal/mol K): 21.287
Atomization energy at 0 K (kcal/mol): -1060.480797365
Atomization energy at 298.15 K (kcal/mol): -1065.739950294
Atomization enthalpy at 298.15 K (kcal/mol): -1071.072521776
Atomization free energy at 298.15 K (kcal/mol): -991.66502288