Molecule SMILES: c1cc(=O)oc(c1N)F
Rotational constants A, B, C (GHz): 3.07889, 1.43088, 0.9789
Dipole moment mu (Debye): 4.8387
Isotropic polarizability alpha (Bohr^3): 66.68
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): -0.0586
HOMO-LUMO gap (Hartree): 0.1546
Electronic spatial extent r2 (Bohr^2): 1087.9808
Zero-point vibrational energy (Hartree): 0.088892
Internal energy at 0 K (Hartree): -497.899164
Internal energy at 298.15 K (Hartree): -497.891619
Enthalpy at 298.15 K (Hartree): -497.890674
Free energy at 298.15 K (Hartree): -497.931241
Heat capacity at 298.15 K (cal/mol K): 28.255
Atomization energy at 0 K (kcal/mol): -1400.890624667
Atomization energy at 298.15 K (kcal/mol): -1407.710392479
Atomization enthalpy at 298.15 K (kcal/mol): -1414.820696958
Atomization free energy at 298.15 K (kcal/mol): -1311.144287487