Molecule SMILES: Cn1c(cc(=O)cn1)F
Rotational constants A, B, C (GHz): 3.24051, 1.39653, 0.98199
Dipole moment mu (Debye): 4.9075
Isotropic polarizability alpha (Bohr^3): 69.8
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0445
HOMO-LUMO gap (Hartree): 0.1887
Electronic spatial extent r2 (Bohr^2): 1103.8748
Zero-point vibrational energy (Hartree): 0.100816
Internal energy at 0 K (Hartree): -477.993236
Internal energy at 298.15 K (Hartree): -477.985536
Enthalpy at 298.15 K (Hartree): -477.984592
Free energy at 298.15 K (Hartree): -478.025877
Heat capacity at 298.15 K (cal/mol K): 27.994
Atomization energy at 0 K (kcal/mol): -1447.6507128201
Atomization energy at 298.15 K (kcal/mol): -1455.261769481
Atomization enthalpy at 298.15 K (kcal/mol): -1462.965697474
Atomization free energy at 298.15 K (kcal/mol): -1351.520726583