Molecule SMILES: Cc1nc(cc(=O)o1)F
Rotational constants A, B, C (GHz): 2.03377, 1.83408, 0.97017
Dipole moment mu (Debye): 2.451
Isotropic polarizability alpha (Bohr^3): 64.48
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): -0.0654
HOMO-LUMO gap (Hartree): 0.1978
Electronic spatial extent r2 (Bohr^2): 1102.134
Zero-point vibrational energy (Hartree): 0.088048
Internal energy at 0 K (Hartree): -497.925883
Internal energy at 298.15 K (Hartree): -497.918321
Enthalpy at 298.15 K (Hartree): -497.917377
Free energy at 298.15 K (Hartree): -497.958408
Heat capacity at 298.15 K (cal/mol K): 27.374
Atomization energy at 0 K (kcal/mol): -1417.6570376381
Atomization energy at 298.15 K (kcal/mol): -1424.4661377971
Atomization enthalpy at 298.15 K (kcal/mol): -1431.577069785
Atomization free energy at 298.15 K (kcal/mol): -1328.1918244901