Molecule SMILES: Cn1cnc(=O)cc1F
Rotational constants A, B, C (GHz): 3.27605, 1.38931, 0.98162
Dipole moment mu (Debye): 7.0955
Isotropic polarizability alpha (Bohr^3): 68.14
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 1103.0623
Zero-point vibrational energy (Hartree): 0.101313
Internal energy at 0 K (Hartree): -478.02153
Internal energy at 298.15 K (Hartree): -478.013869
Enthalpy at 298.15 K (Hartree): -478.012925
Free energy at 298.15 K (Hartree): -478.054131
Heat capacity at 298.15 K (cal/mol K): 27.776
Atomization energy at 0 K (kcal/mol): -1465.405452466
Atomization energy at 298.15 K (kcal/mol): -1473.040981978
Atomization enthalpy at 298.15 K (kcal/mol): -1480.744909971
Atomization free energy at 298.15 K (kcal/mol): -1369.250365869