Molecule SMILES: Cc1c(c[nH]c(=O)n1)F
Rotational constants A, B, C (GHz): 3.09447, 1.40394, 0.97155
Dipole moment mu (Debye): 4.6055
Isotropic polarizability alpha (Bohr^3): 68.54
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0609
HOMO-LUMO gap (Hartree): 0.1721
Electronic spatial extent r2 (Bohr^2): 1109.2504
Zero-point vibrational energy (Hartree): 0.100805
Internal energy at 0 K (Hartree): -478.035777
Internal energy at 298.15 K (Hartree): -478.028058
Enthalpy at 298.15 K (Hartree): -478.027114
Free energy at 298.15 K (Hartree): -478.068351
Heat capacity at 298.15 K (cal/mol K): 28.474
Atomization energy at 0 K (kcal/mol): -1474.345573189
Atomization energy at 298.15 K (kcal/mol): -1481.944707179
Atomization enthalpy at 298.15 K (kcal/mol): -1489.648635172
Atomization free energy at 298.15 K (kcal/mol): -1378.173543849