Molecule SMILES: CCc1cccc(c1)F
Rotational constants A, B, C (GHz): 2.92824, 1.13324, 0.87454
Dipole moment mu (Debye): 1.4938
Isotropic polarizability alpha (Bohr^3): 82.31
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.006
HOMO-LUMO gap (Hartree): 0.2317
Electronic spatial extent r2 (Bohr^2): 1321.427
Zero-point vibrational energy (Hartree): 0.148276
Internal energy at 0 K (Hartree): -409.993587
Internal energy at 298.15 K (Hartree): -409.985478
Enthalpy at 298.15 K (Hartree): -409.984534
Free energy at 298.15 K (Hartree): -410.026934
Heat capacity at 298.15 K (cal/mol K): 30.906
Atomization energy at 0 K (kcal/mol): -1881.4125440161
Atomization energy at 298.15 K (kcal/mol): -1892.3230429991
Atomization enthalpy at 298.15 K (kcal/mol): -1902.398955012
Atomization free energy at 298.15 K (kcal/mol): -1759.8558930991