Molecule SMILES: c1cnc(c(=O)[nH]1)F
Rotational constants A, B, C (GHz): 3.34867, 2.44053, 1.41168
Dipole moment mu (Debye): 4.9009
Isotropic polarizability alpha (Bohr^3): 56.45
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0592
HOMO-LUMO gap (Hartree): 0.1775
Electronic spatial extent r2 (Bohr^2): 770.3799
Zero-point vibrational energy (Hartree): 0.073838
Internal energy at 0 K (Hartree): -438.741301
Internal energy at 298.15 K (Hartree): -438.735398
Enthalpy at 298.15 K (Hartree): -438.734454
Free energy at 298.15 K (Hartree): -438.771458
Heat capacity at 298.15 K (cal/mol K): 22.194
Atomization energy at 0 K (kcal/mol): -1193.749903767
Atomization energy at 298.15 K (kcal/mol): -1199.82230836
Atomization enthalpy at 298.15 K (kcal/mol): -1205.747875847
Atomization free energy at 298.15 K (kcal/mol): -1118.559265351