Molecule SMILES: Cc1cccc(c1O)F
Rotational constants A, B, C (GHz): 2.31413, 1.7722, 1.00984
Dipole moment mu (Debye): 0.3678
Isotropic polarizability alpha (Bohr^3): 75.4
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1109.7144
Zero-point vibrational energy (Hartree): 0.124175
Internal energy at 0 K (Hartree): -445.928044
Internal energy at 298.15 K (Hartree): -445.920089
Enthalpy at 298.15 K (Hartree): -445.919145
Free energy at 298.15 K (Hartree): -445.96037
Heat capacity at 298.15 K (cal/mol K): 30.599
Atomization energy at 0 K (kcal/mol): -1703.9504887801
Atomization energy at 298.15 K (kcal/mol): -1713.179891152
Atomization enthalpy at 298.15 K (kcal/mol): -1722.069811155
Atomization free energy at 298.15 K (kcal/mol): -1594.8680892741