Molecule SMILES: c1c(=O)oc(c(n1)F)F
Rotational constants A, B, C (GHz): 3.09778, 1.46517, 0.9947
Dipole moment mu (Debye): 0.9854
Isotropic polarizability alpha (Bohr^3): 55.71
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.1018
HOMO-LUMO gap (Hartree): 0.1533
Electronic spatial extent r2 (Bohr^2): 1012.3046
Zero-point vibrational energy (Hartree): 0.052025
Internal energy at 0 K (Hartree): -557.838652
Internal energy at 298.15 K (Hartree): -557.831945
Enthalpy at 298.15 K (Hartree): -557.831001
Free energy at 298.15 K (Hartree): -557.870209
Heat capacity at 298.15 K (cal/mol K): 24.494
Atomization energy at 0 K (kcal/mol): -1130.0257373081
Atomization energy at 298.15 K (kcal/mol): -1134.7050719211
Atomization enthalpy at 298.15 K (kcal/mol): -1140.0370158941
Atomization free energy at 298.15 K (kcal/mol): -1059.8407381851