Molecule SMILES: CC1CCC2=CCCC12
Rotational constants A, B, C (GHz): 2.65054, 1.52402, 1.16606
Dipole moment mu (Debye): 0.3527
Isotropic polarizability alpha (Bohr^3): 90.96
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 1166.5215
Zero-point vibrational energy (Hartree): 0.208792
Internal energy at 0 K (Hartree): -351.188037
Internal energy at 298.15 K (Hartree): -351.179811
Enthalpy at 298.15 K (Hartree): -351.178867
Free energy at 298.15 K (Hartree): -351.220559
Heat capacity at 298.15 K (cal/mol K): 33.213
Atomization energy at 0 K (kcal/mol): -2235.9821119031
Atomization energy at 298.15 K (kcal/mol): -2251.2625835621
Atomization enthalpy at 298.15 K (kcal/mol): -2264.3034756
Atomization free energy at 298.15 K (kcal/mol): -2080.649161552