Molecule SMILES: CCc1ccccc1F
Rotational constants A, B, C (GHz): 2.71028, 1.41382, 1.00069
Dipole moment mu (Debye): 1.0132
Isotropic polarizability alpha (Bohr^3): 82.08
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0041
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 1191.7977
Zero-point vibrational energy (Hartree): 0.148429
Internal energy at 0 K (Hartree): -409.994391
Internal energy at 298.15 K (Hartree): -409.986329
Enthalpy at 298.15 K (Hartree): -409.985384
Free energy at 298.15 K (Hartree): -410.027295
Heat capacity at 298.15 K (cal/mol K): 30.866
Atomization energy at 0 K (kcal/mol): -1881.9170612521
Atomization energy at 298.15 K (kcal/mol): -1892.8570531581
Atomization enthalpy at 298.15 K (kcal/mol): -1902.932337662
Atomization free energy at 298.15 K (kcal/mol): -1760.0824238481