Molecule SMILES: c1cc(=O)[nH]cc1F
Rotational constants A, B, C (GHz): 5.64755, 1.51558, 1.19491
Dipole moment mu (Debye): 2.7441
Isotropic polarizability alpha (Bohr^3): 60.5
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): -0.0501
HOMO-LUMO gap (Hartree): 0.1673
Electronic spatial extent r2 (Bohr^2): 886.4996
Zero-point vibrational energy (Hartree): 0.085296
Internal energy at 0 K (Hartree): -422.687683
Internal energy at 298.15 K (Hartree): -422.681603
Enthalpy at 298.15 K (Hartree): -422.680659
Free energy at 298.15 K (Hartree): -422.717948
Heat capacity at 298.15 K (cal/mol K): 23.378
Atomization energy at 0 K (kcal/mol): -1308.708297549
Atomization energy at 298.15 K (kcal/mol): -1315.558813302
Atomization enthalpy at 298.15 K (kcal/mol): -1322.077376794
Atomization free energy at 298.15 K (kcal/mol): -1227.208056138