Molecule SMILES: c1cc(c(cc1F)O)O
Rotational constants A, B, C (GHz): 3.20895, 1.29839, 0.92437
Dipole moment mu (Debye): 3.2661
Isotropic polarizability alpha (Bohr^3): 67.98
HOMO energy (Hartree): -0.2096
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 1137.061
Zero-point vibrational energy (Hartree): 0.100609
Internal energy at 0 K (Hartree): -481.856407
Internal energy at 298.15 K (Hartree): -481.84881
Enthalpy at 298.15 K (Hartree): -481.847866
Free energy at 298.15 K (Hartree): -481.888271
Heat capacity at 298.15 K (cal/mol K): 29.488
Atomization energy at 0 K (kcal/mol): -1522.6643936981
Atomization energy at 298.15 K (kcal/mol): -1530.3407112951
Atomization enthalpy at 298.15 K (kcal/mol): -1538.0446392881
Atomization free energy at 298.15 K (kcal/mol): -1426.407023134