Molecule SMILES: Cn1ccc(=O)nc1F
Rotational constants A, B, C (GHz): 3.28241, 1.42093, 0.99788
Dipole moment mu (Debye): 7.5185
Isotropic polarizability alpha (Bohr^3): 67.68
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.211
Electronic spatial extent r2 (Bohr^2): 1092.0716
Zero-point vibrational energy (Hartree): 0.101371
Internal energy at 0 K (Hartree): -478.029557
Internal energy at 298.15 K (Hartree): -478.021823
Enthalpy at 298.15 K (Hartree): -478.020879
Free energy at 298.15 K (Hartree): -478.062604
Heat capacity at 298.15 K (cal/mol K): 27.725
Atomization energy at 0 K (kcal/mol): -1470.442467209
Atomization energy at 298.15 K (kcal/mol): -1478.032188564
Atomization enthalpy at 298.15 K (kcal/mol): -1485.736116557
Atomization free energy at 298.15 K (kcal/mol): -1374.5672496261