Molecule SMILES: C1OC11CC2=CCCC12
Rotational constants A, B, C (GHz): 3.58695, 1.32474, 1.10557
Dipole moment mu (Debye): 1.72
Isotropic polarizability alpha (Bohr^3): 81.98
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.244
Electronic spatial extent r2 (Bohr^2): 1129.011
Zero-point vibrational energy (Hartree): 0.16025
Internal energy at 0 K (Hartree): -385.850768
Internal energy at 298.15 K (Hartree): -385.843298
Enthalpy at 298.15 K (Hartree): -385.842354
Free energy at 298.15 K (Hartree): -385.882643
Heat capacity at 298.15 K (cal/mol K): 29.912
Atomization energy at 0 K (kcal/mol): -1888.3521660471
Atomization energy at 298.15 K (kcal/mol): -1900.5521960251
Atomization enthalpy at 298.15 K (kcal/mol): -1911.221104043
Atomization free energy at 298.15 K (kcal/mol): -1759.099117245