Molecule SMILES: c1c[nH]c(c(c1=O)F)O
Rotational constants A, B, C (GHz): 2.33048, 1.87915, 1.04031
Dipole moment mu (Debye): 6.1857
Isotropic polarizability alpha (Bohr^3): 64.44
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 1026.8535
Zero-point vibrational energy (Hartree): 0.089752
Internal energy at 0 K (Hartree): -497.898779
Internal energy at 298.15 K (Hartree): -497.891383
Enthalpy at 298.15 K (Hartree): -497.890439
Free energy at 298.15 K (Hartree): -497.930525
Heat capacity at 298.15 K (cal/mol K): 28.187
Atomization energy at 0 K (kcal/mol): -1400.6490337021
Atomization energy at 298.15 K (kcal/mol): -1407.562300355
Atomization enthalpy at 298.15 K (kcal/mol): -1414.673232343
Atomization free energy at 298.15 K (kcal/mol): -1310.694991043