Molecule SMILES: Cc1cc(c(cn1)F)O
Rotational constants A, B, C (GHz): 3.20806, 1.32097, 0.94112
Dipole moment mu (Debye): 1.3002
Isotropic polarizability alpha (Bohr^3): 71.58
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1166.62
Zero-point vibrational energy (Hartree): 0.112477
Internal energy at 0 K (Hartree): -461.977702
Internal energy at 298.15 K (Hartree): -461.969778
Enthalpy at 298.15 K (Hartree): -461.968834
Free energy at 298.15 K (Hartree): -462.010858
Heat capacity at 298.15 K (cal/mol K): 29.446
Atomization energy at 0 K (kcal/mol): -1586.5071593581
Atomization energy at 298.15 K (kcal/mol): -1594.8668342561
Atomization enthalpy at 298.15 K (kcal/mol): -1603.1637582541
Atomization free energy at 298.15 K (kcal/mol): -1484.322966289