Molecule SMILES: Cc1ccc(oc1=O)F
Rotational constants A, B, C (GHz): 3.22577, 1.36177, 0.96319
Dipole moment mu (Debye): 3.9073
Isotropic polarizability alpha (Bohr^3): 69.21
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0543
HOMO-LUMO gap (Hartree): 0.1778
Electronic spatial extent r2 (Bohr^2): 1123.9456
Zero-point vibrational energy (Hartree): 0.099881
Internal energy at 0 K (Hartree): -481.859137
Internal energy at 298.15 K (Hartree): -481.8515
Enthalpy at 298.15 K (Hartree): -481.850556
Free energy at 298.15 K (Hartree): -481.891455
Heat capacity at 298.15 K (cal/mol K): 28.332
Atomization energy at 0 K (kcal/mol): -1524.377493268
Atomization energy at 298.15 K (kcal/mol): -1532.0287105051
Atomization enthalpy at 298.15 K (kcal/mol): -1539.7326384981
Atomization free energy at 298.15 K (kcal/mol): -1428.4050117901