Molecule SMILES: C1OC2CCOC1C=C2
Rotational constants A, B, C (GHz): 2.21894, 2.07069, 1.79695
Dipole moment mu (Debye): 1.5504
Isotropic polarizability alpha (Bohr^3): 74.72
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2413
Electronic spatial extent r2 (Bohr^2): 905.268
Zero-point vibrational energy (Hartree): 0.162725
Internal energy at 0 K (Hartree): -423.021842
Internal energy at 298.15 K (Hartree): -423.014905
Enthalpy at 298.15 K (Hartree): -423.01396
Free energy at 298.15 K (Hartree): -423.052847
Heat capacity at 298.15 K (cal/mol K): 28.648
Atomization energy at 0 K (kcal/mol): -1859.02678795
Atomization energy at 298.15 K (kcal/mol): -1871.5606527161
Atomization enthalpy at 298.15 K (kcal/mol): -1882.228933225
Atomization free energy at 298.15 K (kcal/mol): -1728.971782646