Molecule SMILES: Cn1ccc(=O)cc1F
Rotational constants A, B, C (GHz): 3.23074, 1.35589, 0.96083
Dipole moment mu (Debye): 6.391
Isotropic polarizability alpha (Bohr^3): 72.74
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 1138.2832
Zero-point vibrational energy (Hartree): 0.112941
Internal energy at 0 K (Hartree): -461.964885
Internal energy at 298.15 K (Hartree): -461.957031
Enthalpy at 298.15 K (Hartree): -461.956087
Free energy at 298.15 K (Hartree): -461.997744
Heat capacity at 298.15 K (cal/mol K): 28.878
Atomization energy at 0 K (kcal/mol): -1578.464376505
Atomization energy at 298.15 K (kcal/mol): -1586.867977033
Atomization enthalpy at 298.15 K (kcal/mol): -1595.164901031
Atomization free energy at 298.15 K (kcal/mol): -1476.093813263