Molecule SMILES: c1c(cc(cc1F)F)O
Rotational constants A, B, C (GHz): 1.81096, 1.7596, 0.89246
Dipole moment mu (Debye): 1.9423
Isotropic polarizability alpha (Bohr^3): 64.19
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 1144.1594
Zero-point vibrational energy (Hartree): 0.088364
Internal energy at 0 K (Hartree): -505.880803
Internal energy at 298.15 K (Hartree): -505.873737
Enthalpy at 298.15 K (Hartree): -505.872792
Free energy at 298.15 K (Hartree): -505.912313
Heat capacity at 298.15 K (cal/mol K): 27.682
Atomization energy at 0 K (kcal/mol): -1441.4132733601
Atomization energy at 298.15 K (kcal/mol): -1448.5342454921
Atomization enthalpy at 298.15 K (kcal/mol): -1455.644549971
Atomization free energy at 298.15 K (kcal/mol): -1351.706469247