Molecule SMILES: FC1=CC(=N)OC(=O)O1
Rotational constants A, B, C (GHz): 2.16009, 1.86491, 1.00084
Dipole moment mu (Debye): 1.8498
Isotropic polarizability alpha (Bohr^3): 57.45
HOMO energy (Hartree): -0.2729
LUMO energy (Hartree): -0.0501
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1032.4688
Zero-point vibrational energy (Hartree): 0.065019
Internal energy at 0 K (Hartree): -533.8392
Internal energy at 298.15 K (Hartree): -533.832287
Enthalpy at 298.15 K (Hartree): -533.831343
Free energy at 298.15 K (Hartree): -533.871181
Heat capacity at 298.15 K (cal/mol K): 25.159
Atomization energy at 0 K (kcal/mol): -1226.9294421421
Atomization energy at 298.15 K (kcal/mol): -1232.368062645
Atomization enthalpy at 298.15 K (kcal/mol): -1238.293002623
Atomization free energy at 298.15 K (kcal/mol): -1150.237802198