Molecule SMILES: c1c(oc(=O)c(n1)F)O
Rotational constants A, B, C (GHz): 3.25575, 1.44443, 1.00053
Dipole moment mu (Debye): 3.6409
Isotropic polarizability alpha (Bohr^3): 59.2
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0774
HOMO-LUMO gap (Hartree): 0.162
Electronic spatial extent r2 (Bohr^2): 1030.7257
Zero-point vibrational energy (Hartree): 0.064678
Internal energy at 0 K (Hartree): -533.831682
Internal energy at 298.15 K (Hartree): -533.824672
Enthalpy at 298.15 K (Hartree): -533.823728
Free energy at 298.15 K (Hartree): -533.86335
Heat capacity at 298.15 K (cal/mol K): 26.023
Atomization energy at 0 K (kcal/mol): -1222.2118294801
Atomization energy at 298.15 K (kcal/mol): -1227.58958161
Atomization enthalpy at 298.15 K (kcal/mol): -1233.514521588
Atomization free energy at 298.15 K (kcal/mol): -1145.323779219