Molecule SMILES: Cn1c(=O)cccc1F
Rotational constants A, B, C (GHz): 2.34971, 1.90457, 1.05895
Dipole moment mu (Debye): 2.8809
Isotropic polarizability alpha (Bohr^3): 72.11
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.18
Electronic spatial extent r2 (Bohr^2): 1044.7668
Zero-point vibrational energy (Hartree): 0.112976
Internal energy at 0 K (Hartree): -461.982751
Internal energy at 298.15 K (Hartree): -461.975011
Enthalpy at 298.15 K (Hartree): -461.974067
Free energy at 298.15 K (Hartree): -462.015464
Heat capacity at 298.15 K (cal/mol K): 28.699
Atomization energy at 0 K (kcal/mol): -1589.6754522991
Atomization energy at 298.15 K (kcal/mol): -1598.150588853
Atomization enthalpy at 298.15 K (kcal/mol): -1606.447512851
Atomization free energy at 298.15 K (kcal/mol): -1487.2132727431