Molecule SMILES: C1C2C=CCC3CCC123
Rotational constants A, B, C (GHz): 2.54233, 1.86087, 1.25156
Dipole moment mu (Debye): 0.312
Isotropic polarizability alpha (Bohr^3): 87.33
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 1059.5386
Zero-point vibrational energy (Hartree): 0.185213
Internal energy at 0 K (Hartree): -349.946276
Internal energy at 298.15 K (Hartree): -349.938703
Enthalpy at 298.15 K (Hartree): -349.937758
Free energy at 298.15 K (Hartree): -349.978669
Heat capacity at 298.15 K (cal/mol K): 30.906
Atomization energy at 0 K (kcal/mol): -2084.6175284681
Atomization energy at 298.15 K (kcal/mol): -2098.5306580161
Atomization enthalpy at 298.15 K (kcal/mol): -2110.384930535
Atomization free energy at 298.15 K (kcal/mol): -1942.5745912281