Molecule SMILES: C1OC23C=CCC2CC13
Rotational constants A, B, C (GHz): 3.18466, 1.69223, 1.33468
Dipole moment mu (Debye): 1.7588
Isotropic polarizability alpha (Bohr^3): 80.21
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 995.686
Zero-point vibrational energy (Hartree): 0.161591
Internal energy at 0 K (Hartree): -385.868195
Internal energy at 298.15 K (Hartree): -385.861239
Enthalpy at 298.15 K (Hartree): -385.860295
Free energy at 298.15 K (Hartree): -385.899453
Heat capacity at 298.15 K (cal/mol K): 28.498
Atomization energy at 0 K (kcal/mol): -1899.2877653901
Atomization energy at 298.15 K (kcal/mol): -1911.810334994
Atomization enthalpy at 298.15 K (kcal/mol): -1922.479243012
Atomization free energy at 298.15 K (kcal/mol): -1769.6475435351