Molecule SMILES: Cc1c(=O)c(non1)F
Rotational constants A, B, C (GHz): 2.53608, 1.75732, 1.04471
Dipole moment mu (Debye): 1.9182
Isotropic polarizability alpha (Bohr^3): 61.23
HOMO energy (Hartree): -0.2768
LUMO energy (Hartree): -0.104
HOMO-LUMO gap (Hartree): 0.1728
Electronic spatial extent r2 (Bohr^2): 1023.0811
Zero-point vibrational energy (Hartree): 0.07484
Internal energy at 0 K (Hartree): -513.851766
Internal energy at 298.15 K (Hartree): -513.844255
Enthalpy at 298.15 K (Hartree): -513.843311
Free energy at 298.15 K (Hartree): -513.884075
Heat capacity at 298.15 K (cal/mol K): 27.178
Atomization energy at 0 K (kcal/mol): -1222.543781741
Atomization energy at 298.15 K (kcal/mol): -1228.495704606
Atomization enthalpy at 298.15 K (kcal/mol): -1235.013640589
Atomization free energy at 298.15 K (kcal/mol): -1139.320400616