Molecule SMILES: c1c[nH]c(c(c1=O)O)F
Rotational constants A, B, C (GHz): 2.36774, 1.83028, 1.0323
Dipole moment mu (Debye): 6.6606
Isotropic polarizability alpha (Bohr^3): 64.95
HOMO energy (Hartree): -0.2103
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.1932
Electronic spatial extent r2 (Bohr^2): 1029.3013
Zero-point vibrational energy (Hartree): 0.089315
Internal energy at 0 K (Hartree): -497.891378
Internal energy at 298.15 K (Hartree): -497.883818
Enthalpy at 298.15 K (Hartree): -497.882874
Free energy at 298.15 K (Hartree): -497.923262
Heat capacity at 298.15 K (cal/mol K): 28.602
Atomization energy at 0 K (kcal/mol): -1396.004839593
Atomization energy at 298.15 K (kcal/mol): -1402.81519477
Atomization enthalpy at 298.15 K (kcal/mol): -1409.926126758
Atomization free energy at 298.15 K (kcal/mol): -1306.1373931761