Molecule SMILES: c1c(c(c[nH]c1=O)O)F
Rotational constants A, B, C (GHz): 3.15193, 1.36264, 0.95135
Dipole moment mu (Debye): 4.8923
Isotropic polarizability alpha (Bohr^3): 65.28
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.1704
Electronic spatial extent r2 (Bohr^2): 1102.4367
Zero-point vibrational energy (Hartree): 0.089376
Internal energy at 0 K (Hartree): -497.907042
Internal energy at 298.15 K (Hartree): -497.899623
Enthalpy at 298.15 K (Hartree): -497.898679
Free energy at 298.15 K (Hartree): -497.9389
Heat capacity at 298.15 K (cal/mol K): 28.223
Atomization energy at 0 K (kcal/mol): -1405.8341405691
Atomization energy at 298.15 K (kcal/mol): -1412.732974515
Atomization enthalpy at 298.15 K (kcal/mol): -1419.843906503
Atomization free energy at 298.15 K (kcal/mol): -1315.950378918