Molecule SMILES: Cn1cc(c(=O)cn1)F
Rotational constants A, B, C (GHz): 3.08268, 1.39687, 0.96733
Dipole moment mu (Debye): 6.0859
Isotropic polarizability alpha (Bohr^3): 70.97
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): -0.0438
HOMO-LUMO gap (Hartree): 0.1853
Electronic spatial extent r2 (Bohr^2): 1124.1671
Zero-point vibrational energy (Hartree): 0.100814
Internal energy at 0 K (Hartree): -477.985866
Internal energy at 298.15 K (Hartree): -477.978056
Enthalpy at 298.15 K (Hartree): -477.977112
Free energy at 298.15 K (Hartree): -478.01901
Heat capacity at 298.15 K (cal/mol K): 28.037
Atomization energy at 0 K (kcal/mol): -1443.02597149
Atomization energy at 298.15 K (kcal/mol): -1450.568002161
Atomization enthalpy at 298.15 K (kcal/mol): -1458.271930154
Atomization free energy at 298.15 K (kcal/mol): -1347.21162228