Molecule SMILES: c1c(c(=O)nco1)F
Rotational constants A, B, C (GHz): 3.40442, 2.38652, 1.40301
Dipole moment mu (Debye): 4.8754
Isotropic polarizability alpha (Bohr^3): 51.3
HOMO energy (Hartree): -0.268
LUMO energy (Hartree): -0.059
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 758.7294
Zero-point vibrational energy (Hartree): 0.060844
Internal energy at 0 K (Hartree): -458.59138
Internal energy at 298.15 K (Hartree): -458.585487
Enthalpy at 298.15 K (Hartree): -458.584543
Free energy at 298.15 K (Hartree): -458.621726
Heat capacity at 298.15 K (cal/mol K): 21.382
Atomization energy at 0 K (kcal/mol): -1111.9440654731
Atomization energy at 298.15 K (kcal/mol): -1117.134192412
Atomization enthalpy at 298.15 K (kcal/mol): -1122.466763894
Atomization free energy at 298.15 K (kcal/mol): -1043.609590391