Molecule SMILES: Cc1cc(cc(n1)O)F
Rotational constants A, B, C (GHz): 1.9602, 1.73364, 0.92524
Dipole moment mu (Debye): 1.2547
Isotropic polarizability alpha (Bohr^3): 71.84
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1175.1638
Zero-point vibrational energy (Hartree): 0.112676
Internal energy at 0 K (Hartree): -461.993921
Internal energy at 298.15 K (Hartree): -461.98617
Enthalpy at 298.15 K (Hartree): -461.985226
Free energy at 298.15 K (Hartree): -462.026517
Heat capacity at 298.15 K (cal/mol K): 29.261
Atomization energy at 0 K (kcal/mol): -1596.6847278291
Atomization energy at 298.15 K (kcal/mol): -1605.1529617841
Atomization enthalpy at 298.15 K (kcal/mol): -1613.4498857821
Atomization free energy at 298.15 K (kcal/mol): -1494.1491297201