Molecule SMILES: CC1CCC(C)=C(C)C1
Rotational constants A, B, C (GHz): 2.53335, 1.21688, 0.86469
Dipole moment mu (Debye): 0.0637
Isotropic polarizability alpha (Bohr^3): 96.75
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): 0.0378
HOMO-LUMO gap (Hartree): 0.2544
Electronic spatial extent r2 (Bohr^2): 1453.3875
Zero-point vibrational energy (Hartree): 0.228888
Internal energy at 0 K (Hartree): -352.397373
Internal energy at 298.15 K (Hartree): -352.387187
Enthalpy at 298.15 K (Hartree): -352.386243
Free energy at 298.15 K (Hartree): -352.431962
Heat capacity at 298.15 K (cal/mol K): 38.906
Atomization energy at 0 K (kcal/mol): -2366.9997160131
Atomization energy at 298.15 K (kcal/mol): -2382.8273755201
Atomization enthalpy at 298.15 K (kcal/mol): -2397.054259568
Atomization free energy at 298.15 K (kcal/mol): -2199.5928649931