Molecule SMILES: c1cc(c(cc1F)F)O
Rotational constants A, B, C (GHz): 3.1494, 1.28946, 0.91488
Dipole moment mu (Debye): 0.6859
Isotropic polarizability alpha (Bohr^3): 64.11
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 1121.7106
Zero-point vibrational energy (Hartree): 0.088519
Internal energy at 0 K (Hartree): -505.877768
Internal energy at 298.15 K (Hartree): -505.870709
Enthalpy at 298.15 K (Hartree): -505.869765
Free energy at 298.15 K (Hartree): -505.909215
Heat capacity at 298.15 K (cal/mol K): 27.572
Atomization energy at 0 K (kcal/mol): -1439.5087835451
Atomization energy at 298.15 K (kcal/mol): -1446.6341482401
Atomization enthalpy at 298.15 K (kcal/mol): -1453.7450802281
Atomization free energy at 298.15 K (kcal/mol): -1349.7624463651