Molecule SMILES: Cc1cc(c(nc1)F)O
Rotational constants A, B, C (GHz): 3.20089, 1.33099, 0.9456
Dipole moment mu (Debye): 1.9978
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1164.6875
Zero-point vibrational energy (Hartree): 0.112696
Internal energy at 0 K (Hartree): -461.983161
Internal energy at 298.15 K (Hartree): -461.97533
Enthalpy at 298.15 K (Hartree): -461.974386
Free energy at 298.15 K (Hartree): -462.015771
Heat capacity at 298.15 K (cal/mol K): 29.372
Atomization energy at 0 K (kcal/mol): -1589.932730989
Atomization energy at 298.15 K (kcal/mol): -1598.350764224
Atomization enthalpy at 298.15 K (kcal/mol): -1606.6476882221
Atomization free energy at 298.15 K (kcal/mol): -1487.405918006