Molecule SMILES: CCc1ccc(o1)C
Rotational constants A, B, C (GHz): 4.30312, 1.39894, 1.13177
Dipole moment mu (Debye): 0.1285
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.2017
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 1102.7218
Zero-point vibrational energy (Hartree): 0.153629
Internal energy at 0 K (Hartree): -347.854034
Internal energy at 298.15 K (Hartree): -347.84574
Enthalpy at 298.15 K (Hartree): -347.844795
Free energy at 298.15 K (Hartree): -347.887101
Heat capacity at 298.15 K (cal/mol K): 30.152
Atomization energy at 0 K (kcal/mol): -1794.2496613891
Atomization energy at 298.15 K (kcal/mol): -1805.043443698
Atomization enthalpy at 298.15 K (kcal/mol): -1815.119355711
Atomization free energy at 298.15 K (kcal/mol): -1674.87172172