Molecule SMILES: Cc1c(ccc(=O)[nH]1)F
Rotational constants A, B, C (GHz): 2.9839, 1.37559, 0.94711
Dipole moment mu (Debye): 3.3048
Isotropic polarizability alpha (Bohr^3): 73.59
HOMO energy (Hartree): -0.211
LUMO energy (Hartree): -0.0451
HOMO-LUMO gap (Hartree): 0.1658
Electronic spatial extent r2 (Bohr^2): 1146.4369
Zero-point vibrational energy (Hartree): 0.112813
Internal energy at 0 K (Hartree): -461.986302
Internal energy at 298.15 K (Hartree): -461.978495
Enthalpy at 298.15 K (Hartree): -461.97755
Free energy at 298.15 K (Hartree): -462.018747
Heat capacity at 298.15 K (cal/mol K): 29.349
Atomization energy at 0 K (kcal/mol): -1591.9037367581
Atomization energy at 298.15 K (kcal/mol): -1600.3368302091
Atomization enthalpy at 298.15 K (kcal/mol): -1608.633126698
Atomization free energy at 298.15 K (kcal/mol): -1489.2733847901