Molecule SMILES: c1cc(c(c(c1)F)F)O
Rotational constants A, B, C (GHz): 2.31522, 1.80506, 1.01428
Dipole moment mu (Debye): 0.8546
Isotropic polarizability alpha (Bohr^3): 64.13
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1040.1168
Zero-point vibrational energy (Hartree): 0.088681
Internal energy at 0 K (Hartree): -505.873597
Internal energy at 298.15 K (Hartree): -505.866516
Enthalpy at 298.15 K (Hartree): -505.865571
Free energy at 298.15 K (Hartree): -505.905027
Heat capacity at 298.15 K (cal/mol K): 27.504
Atomization energy at 0 K (kcal/mol): -1436.8914435061
Atomization energy at 298.15 K (kcal/mol): -1444.0030030031
Atomization enthalpy at 298.15 K (kcal/mol): -1451.1133074821
Atomization free energy at 298.15 K (kcal/mol): -1347.1344386731