Molecule SMILES: Cc1cc(ccc1O)F
Rotational constants A, B, C (GHz): 3.04146, 1.29046, 0.9112
Dipole moment mu (Debye): 2.2309
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.2126
LUMO energy (Hartree): -0.0058
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 1195.1312
Zero-point vibrational energy (Hartree): 0.123845
Internal energy at 0 K (Hartree): -445.926285
Internal energy at 298.15 K (Hartree): -445.918283
Enthalpy at 298.15 K (Hartree): -445.917338
Free energy at 298.15 K (Hartree): -445.958577
Heat capacity at 298.15 K (cal/mol K): 30.845
Atomization energy at 0 K (kcal/mol): -1702.8467004491
Atomization energy at 298.15 K (kcal/mol): -1712.0466098981
Atomization enthalpy at 298.15 K (kcal/mol): -1720.935902392
Atomization free energy at 298.15 K (kcal/mol): -1593.7429656371