Molecule SMILES: Cc1c(=O)[nH]c(cn1)F
Rotational constants A, B, C (GHz): 3.20087, 1.36808, 0.96409
Dipole moment mu (Debye): 2.0525
Isotropic polarizability alpha (Bohr^3): 69.52
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0547
HOMO-LUMO gap (Hartree): 0.1752
Electronic spatial extent r2 (Bohr^2): 1117.8907
Zero-point vibrational energy (Hartree): 0.10078
Internal energy at 0 K (Hartree): -478.0347
Internal energy at 298.15 K (Hartree): -478.027061
Enthalpy at 298.15 K (Hartree): -478.026117
Free energy at 298.15 K (Hartree): -478.067016
Heat capacity at 298.15 K (cal/mol K): 28.422
Atomization energy at 0 K (kcal/mol): -1473.669745996
Atomization energy at 298.15 K (kcal/mol): -1481.3190807061
Atomization enthalpy at 298.15 K (kcal/mol): -1489.0230086991
Atomization free energy at 298.15 K (kcal/mol): -1377.3358193341