Molecule SMILES: c1c(=O)[nH]c(=O)[nH]c1F
Rotational constants A, B, C (GHz): 2.0343, 1.83555, 0.96491
Dipole moment mu (Debye): 3.0007
Isotropic polarizability alpha (Bohr^3): 59.39
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1069.0004
Zero-point vibrational energy (Hartree): 0.078827
Internal energy at 0 K (Hartree): -514.008571
Internal energy at 298.15 K (Hartree): -514.001569
Enthalpy at 298.15 K (Hartree): -514.000625
Free energy at 298.15 K (Hartree): -514.04032
Heat capacity at 298.15 K (cal/mol K): 26.278
Atomization energy at 0 K (kcal/mol): -1320.940330486
Atomization energy at 298.15 K (kcal/mol): -1327.211655432
Atomization enthalpy at 298.15 K (kcal/mol): -1333.7295914151
Atomization free energy at 298.15 K (kcal/mol): -1237.365544321