Molecule SMILES: Cc1c(c(=O)cc[nH]1)F
Rotational constants A, B, C (GHz): 2.30662, 1.8315, 1.02746
Dipole moment mu (Debye): 7.2517
Isotropic polarizability alpha (Bohr^3): 72.71
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.198
Electronic spatial extent r2 (Bohr^2): 1082.7772
Zero-point vibrational energy (Hartree): 0.112802
Internal energy at 0 K (Hartree): -461.970576
Internal energy at 298.15 K (Hartree): -461.962583
Enthalpy at 298.15 K (Hartree): -461.961639
Free energy at 298.15 K (Hartree): -462.003205
Heat capacity at 298.15 K (cal/mol K): 29.749
Atomization energy at 0 K (kcal/mol): -1582.0355302241
Atomization energy at 298.15 K (kcal/mol): -1590.3519070011
Atomization enthalpy at 298.15 K (kcal/mol): -1598.648830999
Atomization free energy at 298.15 K (kcal/mol): -1479.520639912