Molecule SMILES: Cn1c(=O)ccc(n1)F
Rotational constants A, B, C (GHz): 3.1978, 1.41325, 0.98611
Dipole moment mu (Debye): 1.467
Isotropic polarizability alpha (Bohr^3): 68.25
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0695
HOMO-LUMO gap (Hartree): 0.1661
Electronic spatial extent r2 (Bohr^2): 1091.783
Zero-point vibrational energy (Hartree): 0.100889
Internal energy at 0 K (Hartree): -478.009628
Internal energy at 298.15 K (Hartree): -478.002027
Enthalpy at 298.15 K (Hartree): -478.001083
Free energy at 298.15 K (Hartree): -478.042129
Heat capacity at 298.15 K (cal/mol K): 27.887
Atomization energy at 0 K (kcal/mol): -1457.936840348
Atomization energy at 298.15 K (kcal/mol): -1465.6100204
Atomization enthalpy at 298.15 K (kcal/mol): -1473.313948393
Atomization free energy at 298.15 K (kcal/mol): -1361.719002851