Molecule SMILES: CC1CC2=CCCC2=C1
Rotational constants A, B, C (GHz): 3.90209, 1.18363, 0.97605
Dipole moment mu (Debye): 0.0635
Isotropic polarizability alpha (Bohr^3): 94.94
HOMO energy (Hartree): -0.195
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.196
Electronic spatial extent r2 (Bohr^2): 1278.0162
Zero-point vibrational energy (Hartree): 0.184581
Internal energy at 0 K (Hartree): -349.993037
Internal energy at 298.15 K (Hartree): -349.984818
Enthalpy at 298.15 K (Hartree): -349.983874
Free energy at 298.15 K (Hartree): -350.026326
Heat capacity at 298.15 K (cal/mol K): 32.089
Atomization energy at 0 K (kcal/mol): -2113.9604768171
Atomization energy at 298.15 K (kcal/mol): -2127.4682355511
Atomization enthalpy at 298.15 K (kcal/mol): -2139.323135579
Atomization free energy at 298.15 K (kcal/mol): -1972.479787641