Molecule SMILES: Cn1ccc(=O)c(n1)F
Rotational constants A, B, C (GHz): 3.08994, 1.44071, 0.9887
Dipole moment mu (Debye): 6.5461
Isotropic polarizability alpha (Bohr^3): 70.37
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.1886
Electronic spatial extent r2 (Bohr^2): 1107.3272
Zero-point vibrational energy (Hartree): 0.101017
Internal energy at 0 K (Hartree): -477.994801
Internal energy at 298.15 K (Hartree): -477.987064
Enthalpy at 298.15 K (Hartree): -477.98612
Free energy at 298.15 K (Hartree): -478.027801
Heat capacity at 298.15 K (cal/mol K): 27.965
Atomization energy at 0 K (kcal/mol): -1448.6327644051
Atomization energy at 298.15 K (kcal/mol): -1456.220603233
Atomization enthalpy at 298.15 K (kcal/mol): -1463.9245312261
Atomization free energy at 298.15 K (kcal/mol): -1352.728053899