Molecule SMILES: c1c(oc(=O)c(n1)O)F
Rotational constants A, B, C (GHz): 3.25749, 1.4385, 0.99785
Dipole moment mu (Debye): 3.1409
Isotropic polarizability alpha (Bohr^3): 58.36
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0738
HOMO-LUMO gap (Hartree): 0.1664
Electronic spatial extent r2 (Bohr^2): 1029.7679
Zero-point vibrational energy (Hartree): 0.065253
Internal energy at 0 K (Hartree): -533.832116
Internal energy at 298.15 K (Hartree): -533.825275
Enthalpy at 298.15 K (Hartree): -533.824331
Free energy at 298.15 K (Hartree): -533.863677
Heat capacity at 298.15 K (cal/mol K): 25.547
Atomization energy at 0 K (kcal/mol): -1222.4841683861
Atomization energy at 298.15 K (kcal/mol): -1227.967969537
Atomization enthalpy at 298.15 K (kcal/mol): -1233.8929095151
Atomization free energy at 298.15 K (kcal/mol): -1145.5289746621