Molecule SMILES: CC1CCC=CC(C)=C1
Rotational constants A, B, C (GHz): 2.03928, 1.5039, 0.91885
Dipole moment mu (Debye): 0.4095
Isotropic polarizability alpha (Bohr^3): 96.19
HOMO energy (Hartree): -0.2073
LUMO energy (Hartree): -0.0131
HOMO-LUMO gap (Hartree): 0.1942
Electronic spatial extent r2 (Bohr^2): 1358.5945
Zero-point vibrational energy (Hartree): 0.20671
Internal energy at 0 K (Hartree): -351.182393
Internal energy at 298.15 K (Hartree): -351.173116
Enthalpy at 298.15 K (Hartree): -351.172172
Free energy at 298.15 K (Hartree): -351.216248
Heat capacity at 298.15 K (cal/mol K): 36.081
Atomization energy at 0 K (kcal/mol): -2232.440451107
Atomization energy at 298.15 K (kcal/mol): -2247.0614108071
Atomization enthalpy at 298.15 K (kcal/mol): -2260.102302845
Atomization free energy at 298.15 K (kcal/mol): -2077.9439702531