Molecule SMILES: Cc1c(n[nH]c(=O)n1)F
Rotational constants A, B, C (GHz): 3.12876, 1.4484, 0.99614
Dipole moment mu (Debye): 3.1107
Isotropic polarizability alpha (Bohr^3): 64.14
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.088
HOMO-LUMO gap (Hartree): 0.1696
Electronic spatial extent r2 (Bohr^2): 1074.5113
Zero-point vibrational energy (Hartree): 0.088928
Internal energy at 0 K (Hartree): -494.066428
Internal energy at 298.15 K (Hartree): -494.058881
Enthalpy at 298.15 K (Hartree): -494.057937
Free energy at 298.15 K (Hartree): -494.098875
Heat capacity at 298.15 K (cal/mol K): 27.505
Atomization energy at 0 K (kcal/mol): -1344.975180204
Atomization energy at 298.15 K (kcal/mol): -1351.793065489
Atomization enthalpy at 298.15 K (kcal/mol): -1358.903997477
Atomization free energy at 298.15 K (kcal/mol): -1255.100831188