Molecule SMILES: Cn1c(cc(=O)nn1)F
Rotational constants A, B, C (GHz): 3.23655, 1.43006, 0.99809
Dipole moment mu (Debye): 6.1465
Isotropic polarizability alpha (Bohr^3): 66.05
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0692
HOMO-LUMO gap (Hartree): 0.1741
Electronic spatial extent r2 (Bohr^2): 1074.7717
Zero-point vibrational energy (Hartree): 0.087927
Internal energy at 0 K (Hartree): -494.017027
Internal energy at 298.15 K (Hartree): -494.00936
Enthalpy at 298.15 K (Hartree): -494.008416
Free energy at 298.15 K (Hartree): -494.049651
Heat capacity at 298.15 K (cal/mol K): 27.579
Atomization energy at 0 K (kcal/mol): -1313.975608095
Atomization energy at 298.15 K (kcal/mol): -1320.7181923
Atomization enthalpy at 298.15 K (kcal/mol): -1327.829124288
Atomization free energy at 298.15 K (kcal/mol): -1224.212328172