Molecule SMILES: CC1C(C)C11CC=CC1
Rotational constants A, B, C (GHz): 2.66895, 1.1916, 1.15207
Dipole moment mu (Debye): 0.1861
Isotropic polarizability alpha (Bohr^3): 90.85
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 1260.2447
Zero-point vibrational energy (Hartree): 0.205908
Internal energy at 0 K (Hartree): -351.162129
Internal energy at 298.15 K (Hartree): -351.152798
Enthalpy at 298.15 K (Hartree): -351.151853
Free energy at 298.15 K (Hartree): -351.196413
Heat capacity at 298.15 K (cal/mol K): 35.897
Atomization energy at 0 K (kcal/mol): -2219.724608731
Atomization energy at 298.15 K (kcal/mol): -2234.3116829451
Atomization enthalpy at 298.15 K (kcal/mol): -2247.351947474
Atomization free energy at 298.15 K (kcal/mol): -2065.4973292381