Molecule SMILES: c1(=O)nc(oc(n1)F)O
Rotational constants A, B, C (GHz): 2.0821, 1.9985, 1.01972
Dipole moment mu (Debye): 4.4998
Isotropic polarizability alpha (Bohr^3): 51.02
HOMO energy (Hartree): -0.2838
LUMO energy (Hartree): -0.0486
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 999.8155
Zero-point vibrational energy (Hartree): 0.054262
Internal energy at 0 K (Hartree): -549.906054
Internal energy at 298.15 K (Hartree): -549.899429
Enthalpy at 298.15 K (Hartree): -549.898485
Free energy at 298.15 K (Hartree): -549.937775
Heat capacity at 298.15 K (cal/mol K): 23.864
Atomization energy at 0 K (kcal/mol): -1120.2767574841
Atomization energy at 298.15 K (kcal/mol): -1125.006920326
Atomization enthalpy at 298.15 K (kcal/mol): -1130.338864299
Atomization free energy at 298.15 K (kcal/mol): -1049.799339167