Molecule SMILES: CC1CCC2CC=CC12
Rotational constants A, B, C (GHz): 2.4606, 1.6704, 1.19306
Dipole moment mu (Debye): 0.183
Isotropic polarizability alpha (Bohr^3): 89.52
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 1139.8326
Zero-point vibrational energy (Hartree): 0.20906
Internal energy at 0 K (Hartree): -351.191941
Internal energy at 298.15 K (Hartree): -351.183839
Enthalpy at 298.15 K (Hartree): -351.182894
Free energy at 298.15 K (Hartree): -351.224705
Heat capacity at 298.15 K (cal/mol K): 32.79
Atomization energy at 0 K (kcal/mol): -2238.431907039
Atomization energy at 298.15 K (kcal/mol): -2253.7901898141
Atomization enthalpy at 298.15 K (kcal/mol): -2266.830454343
Atomization free energy at 298.15 K (kcal/mol): -2083.250813866