Molecule SMILES: C1CC(=C2CCC=C2)C1
Rotational constants A, B, C (GHz): 4.42526, 0.97468, 0.82088
Dipole moment mu (Debye): 0.2277
Isotropic polarizability alpha (Bohr^3): 99.05
HOMO energy (Hartree): -0.1947
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.1877
Electronic spatial extent r2 (Bohr^2): 1439.707
Zero-point vibrational energy (Hartree): 0.183629
Internal energy at 0 K (Hartree): -349.96634
Internal energy at 298.15 K (Hartree): -349.957765
Enthalpy at 298.15 K (Hartree): -349.956821
Free energy at 298.15 K (Hartree): -350.000787
Heat capacity at 298.15 K (cal/mol K): 32.179
Atomization energy at 0 K (kcal/mol): -2097.207869044
Atomization energy at 298.15 K (kcal/mol): -2110.4922345741
Atomization enthalpy at 298.15 K (kcal/mol): -2122.347134602
Atomization free energy at 298.15 K (kcal/mol): -1956.4538352901