Molecule SMILES: CCCC1=CC2CC2C1
Rotational constants A, B, C (GHz): 5.05841, 0.78078, 0.73448
Dipole moment mu (Debye): 0.2959
Isotropic polarizability alpha (Bohr^3): 92.78
HOMO energy (Hartree): -0.2151
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2433
Electronic spatial extent r2 (Bohr^2): 1658.5641
Zero-point vibrational energy (Hartree): 0.206768
Internal energy at 0 K (Hartree): -351.16564
Internal energy at 298.15 K (Hartree): -351.156564
Enthalpy at 298.15 K (Hartree): -351.15562
Free energy at 298.15 K (Hartree): -351.19991
Heat capacity at 298.15 K (cal/mol K): 34.931
Atomization energy at 0 K (kcal/mol): -2221.92779283
Atomization energy at 298.15 K (kcal/mol): -2236.6748818391
Atomization enthalpy at 298.15 K (kcal/mol): -2249.715773877
Atomization free energy at 298.15 K (kcal/mol): -2067.691728211