Molecule SMILES: Cn1c(=O)c(ccn1)F
Rotational constants A, B, C (GHz): 2.52532, 1.80652, 1.06009
Dipole moment mu (Debye): 3.0704
Isotropic polarizability alpha (Bohr^3): 68.52
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0588
HOMO-LUMO gap (Hartree): 0.1786
Electronic spatial extent r2 (Bohr^2): 1035.1229
Zero-point vibrational energy (Hartree): 0.101188
Internal energy at 0 K (Hartree): -478.005321
Internal energy at 298.15 K (Hartree): -477.997763
Enthalpy at 298.15 K (Hartree): -477.996819
Free energy at 298.15 K (Hartree): -478.037629
Heat capacity at 298.15 K (cal/mol K): 27.723
Atomization energy at 0 K (kcal/mol): -1455.234159085
Atomization energy at 298.15 K (kcal/mol): -1462.9343220241
Atomization enthalpy at 298.15 K (kcal/mol): -1470.638250017
Atomization free energy at 298.15 K (kcal/mol): -1358.895212351