Molecule SMILES: Cn1c(=O)c(cnn1)F
Rotational constants A, B, C (GHz): 2.53373, 1.82711, 1.06867
Dipole moment mu (Debye): 0.9324
Isotropic polarizability alpha (Bohr^3): 64.69
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): -0.078
HOMO-LUMO gap (Hartree): 0.1862
Electronic spatial extent r2 (Bohr^2): 1012.6029
Zero-point vibrational energy (Hartree): 0.088782
Internal energy at 0 K (Hartree): -494.02724
Internal energy at 298.15 K (Hartree): -494.019789
Enthalpy at 298.15 K (Hartree): -494.018845
Free energy at 298.15 K (Hartree): -494.059423
Heat capacity at 298.15 K (cal/mol K): 26.987
Atomization energy at 0 K (kcal/mol): -1320.384357512
Atomization energy at 298.15 K (kcal/mol): -1327.262483661
Atomization enthalpy at 298.15 K (kcal/mol): -1334.373415649
Atomization free energy at 298.15 K (kcal/mol): -1230.34434612