Molecule SMILES: c1cc(=O)[nH]c(c1O)F
Rotational constants A, B, C (GHz): 3.0656, 1.39572, 0.95907
Dipole moment mu (Debye): 3.4845
Isotropic polarizability alpha (Bohr^3): 65.64
HOMO energy (Hartree): -0.2056
LUMO energy (Hartree): -0.0423
HOMO-LUMO gap (Hartree): 0.1634
Electronic spatial extent r2 (Bohr^2): 1096.3435
Zero-point vibrational energy (Hartree): 0.089269
Internal energy at 0 K (Hartree): -497.907771
Internal energy at 298.15 K (Hartree): -497.90035
Enthalpy at 298.15 K (Hartree): -497.899406
Free energy at 298.15 K (Hartree): -497.939591
Heat capacity at 298.15 K (cal/mol K): 28.255
Atomization energy at 0 K (kcal/mol): -1406.2915946301
Atomization energy at 298.15 K (kcal/mol): -1413.189173558
Atomization enthalpy at 298.15 K (kcal/mol): -1420.300105546
Atomization free energy at 298.15 K (kcal/mol): -1316.383987637