Molecule SMILES: CC1CCC11CC=CC1
Rotational constants A, B, C (GHz): 2.79287, 1.29621, 1.18283
Dipole moment mu (Debye): 0.2139
Isotropic polarizability alpha (Bohr^3): 89.9
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 1201.8542
Zero-point vibrational energy (Hartree): 0.206993
Internal energy at 0 K (Hartree): -351.163399
Internal energy at 298.15 K (Hartree): -351.154822
Enthalpy at 298.15 K (Hartree): -351.153877
Free energy at 298.15 K (Hartree): -351.196369
Heat capacity at 298.15 K (cal/mol K): 34.293
Atomization energy at 0 K (kcal/mol): -2220.5215451611
Atomization energy at 298.15 K (kcal/mol): -2235.5817611611
Atomization enthalpy at 298.15 K (kcal/mol): -2248.62202569
Atomization free energy at 298.15 K (kcal/mol): -2065.4697188421