Molecule SMILES: C1OC11CC2=CCOC12
Rotational constants A, B, C (GHz): 3.52194, 1.43005, 1.18986
Dipole moment mu (Debye): 2.5522
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.0041
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 1045.4437
Zero-point vibrational energy (Hartree): 0.136187
Internal energy at 0 K (Hartree): -421.765333
Internal energy at 298.15 K (Hartree): -421.758061
Enthalpy at 298.15 K (Hartree): -421.757117
Free energy at 298.15 K (Hartree): -421.797129
Heat capacity at 298.15 K (cal/mol K): 28.321
Atomization energy at 0 K (kcal/mol): -1698.4077017831
Atomization energy at 298.15 K (kcal/mol): -1708.9542455461
Atomization enthalpy at 298.15 K (kcal/mol): -1718.437161554
Atomization free energy at 298.15 K (kcal/mol): -1582.22001787