Molecule SMILES: Cn1cnc(=O)c(n1)F
Rotational constants A, B, C (GHz): 3.12459, 1.48281, 1.01202
Dipole moment mu (Debye): 6.6661
Isotropic polarizability alpha (Bohr^3): 65.34
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): -0.057
HOMO-LUMO gap (Hartree): 0.1961
Electronic spatial extent r2 (Bohr^2): 1072.049
Zero-point vibrational energy (Hartree): 0.089454
Internal energy at 0 K (Hartree): -494.050784
Internal energy at 298.15 K (Hartree): -494.043267
Enthalpy at 298.15 K (Hartree): -494.042323
Free energy at 298.15 K (Hartree): -494.083356
Heat capacity at 298.15 K (cal/mol K): 26.871
Atomization energy at 0 K (kcal/mol): -1335.1584294081
Atomization energy at 298.15 K (kcal/mol): -1341.995139963
Atomization enthalpy at 298.15 K (kcal/mol): -1349.106071951
Atomization free energy at 298.15 K (kcal/mol): -1245.362519017