Molecule SMILES: Cc1cc(cc(n1)F)O
Rotational constants A, B, C (GHz): 1.90231, 1.78166, 0.92525
Dipole moment mu (Debye): 2.6483
Isotropic polarizability alpha (Bohr^3): 71.61
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 1177.1651
Zero-point vibrational energy (Hartree): 0.112472
Internal energy at 0 K (Hartree): -461.989961
Internal energy at 298.15 K (Hartree): -461.982148
Enthalpy at 298.15 K (Hartree): -461.981204
Free energy at 298.15 K (Hartree): -462.022513
Heat capacity at 298.15 K (cal/mol K): 29.488
Atomization energy at 0 K (kcal/mol): -1594.1997921891
Atomization energy at 298.15 K (kcal/mol): -1602.629120586
Atomization enthalpy at 298.15 K (kcal/mol): -1610.926044584
Atomization free energy at 298.15 K (kcal/mol): -1491.6365836841