Molecule SMILES: c1cc(c(cc1O)F)O
Rotational constants A, B, C (GHz): 3.14084, 1.31701, 0.92792
Dipole moment mu (Debye): 1.6508
Isotropic polarizability alpha (Bohr^3): 68.32
HOMO energy (Hartree): -0.2045
LUMO energy (Hartree): -0.0046
HOMO-LUMO gap (Hartree): 0.1999
Electronic spatial extent r2 (Bohr^2): 1142.3323
Zero-point vibrational energy (Hartree): 0.100783
Internal energy at 0 K (Hartree): -481.853416
Internal energy at 298.15 K (Hartree): -481.845914
Enthalpy at 298.15 K (Hartree): -481.84497
Free energy at 298.15 K (Hartree): -481.885092
Heat capacity at 298.15 K (cal/mol K): 29.431
Atomization energy at 0 K (kcal/mol): -1520.7875142791
Atomization energy at 298.15 K (kcal/mol): -1528.523445231
Atomization enthalpy at 298.15 K (kcal/mol): -1536.227373224
Atomization free energy at 298.15 K (kcal/mol): -1424.412172023