Molecule SMILES: Cc1cc(cnc1F)O
Rotational constants A, B, C (GHz): 3.11751, 1.33591, 0.94058
Dipole moment mu (Debye): 4.0962
Isotropic polarizability alpha (Bohr^3): 71.72
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.1999
Electronic spatial extent r2 (Bohr^2): 1157.5644
Zero-point vibrational energy (Hartree): 0.112326
Internal energy at 0 K (Hartree): -461.981483
Internal energy at 298.15 K (Hartree): -461.973551
Enthalpy at 298.15 K (Hartree): -461.972607
Free energy at 298.15 K (Hartree): -462.014073
Heat capacity at 298.15 K (cal/mol K): 29.664
Atomization energy at 0 K (kcal/mol): -1588.8797708871
Atomization energy at 298.15 K (kcal/mol): -1597.234425713
Atomization enthalpy at 298.15 K (kcal/mol): -1605.531349711
Atomization free energy at 298.15 K (kcal/mol): -1486.340407724