Molecule SMILES: Cc1c(=O)cc[nH]c1F
Rotational constants A, B, C (GHz): 2.2979, 1.81746, 1.02115
Dipole moment mu (Debye): 5.4521
Isotropic polarizability alpha (Bohr^3): 71.46
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.2046
Electronic spatial extent r2 (Bohr^2): 1076.3746
Zero-point vibrational energy (Hartree): 0.112786
Internal energy at 0 K (Hartree): -461.976456
Internal energy at 298.15 K (Hartree): -461.968459
Enthalpy at 298.15 K (Hartree): -461.967515
Free energy at 298.15 K (Hartree): -462.009086
Heat capacity at 298.15 K (cal/mol K): 29.735
Atomization energy at 0 K (kcal/mol): -1585.725283144
Atomization energy at 298.15 K (kcal/mol): -1594.0391498851
Atomization enthalpy at 298.15 K (kcal/mol): -1602.336073883
Atomization free energy at 298.15 K (kcal/mol): -1483.2110203411