Molecule SMILES: c1c(oc(=O)c(=O)o1)F
Rotational constants A, B, C (GHz): 3.1584, 1.48283, 1.00908
Dipole moment mu (Debye): 3.7954
Isotropic polarizability alpha (Bohr^3): 52.08
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): -0.0924
HOMO-LUMO gap (Hartree): 0.1724
Electronic spatial extent r2 (Bohr^2): 1005.9619
Zero-point vibrational energy (Hartree): 0.052308
Internal energy at 0 K (Hartree): -553.699067
Internal energy at 298.15 K (Hartree): -553.692151
Enthalpy at 298.15 K (Hartree): -553.691207
Free energy at 298.15 K (Hartree): -553.731136
Heat capacity at 298.15 K (cal/mol K): 24.783
Atomization energy at 0 K (kcal/mol): -1151.2656619401
Atomization energy at 298.15 K (kcal/mol): -1155.813847172
Atomization enthalpy at 298.15 K (kcal/mol): -1161.145791145
Atomization free energy at 298.15 K (kcal/mol): -1081.366806921