Molecule SMILES: c1c(=O)cc([nH]c1O)F
Rotational constants A, B, C (GHz): 1.91755, 1.82021, 0.93381
Dipole moment mu (Debye): 5.3571
Isotropic polarizability alpha (Bohr^3): 63.93
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1115.5275
Zero-point vibrational energy (Hartree): 0.089261
Internal energy at 0 K (Hartree): -497.907074
Internal energy at 298.15 K (Hartree): -497.899646
Enthalpy at 298.15 K (Hartree): -497.898701
Free energy at 298.15 K (Hartree): -497.938954
Heat capacity at 298.15 K (cal/mol K): 28.391
Atomization energy at 0 K (kcal/mol): -1405.8542208571
Atomization energy at 298.15 K (kcal/mol): -1412.7474072221
Atomization enthalpy at 298.15 K (kcal/mol): -1419.8577117011
Atomization free energy at 298.15 K (kcal/mol): -1315.984264404