Molecule SMILES: Cn1c(=O)ncc(n1)F
Rotational constants A, B, C (GHz): 3.24723, 1.44827, 1.00785
Dipole moment mu (Debye): 2.6488
Isotropic polarizability alpha (Bohr^3): 64.64
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0937
HOMO-LUMO gap (Hartree): 0.1599
Electronic spatial extent r2 (Bohr^2): 1058.7205
Zero-point vibrational energy (Hartree): 0.088925
Internal energy at 0 K (Hartree): -494.05385
Internal energy at 298.15 K (Hartree): -494.046377
Enthalpy at 298.15 K (Hartree): -494.045433
Free energy at 298.15 K (Hartree): -494.086336
Heat capacity at 298.15 K (cal/mol K): 26.942
Atomization energy at 0 K (kcal/mol): -1337.082372002
Atomization energy at 298.15 K (kcal/mol): -1343.946692953
Atomization enthalpy at 298.15 K (kcal/mol): -1351.057624941
Atomization free energy at 298.15 K (kcal/mol): -1247.232495837