Molecule SMILES: CC1OC2(COC2)C=C1
Rotational constants A, B, C (GHz): 3.86676, 1.15049, 1.062
Dipole moment mu (Debye): 2.6513
Isotropic polarizability alpha (Bohr^3): 77.82
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2438
Electronic spatial extent r2 (Bohr^2): 1199.3509
Zero-point vibrational energy (Hartree): 0.158794
Internal energy at 0 K (Hartree): -423.011973
Internal energy at 298.15 K (Hartree): -423.00368
Enthalpy at 298.15 K (Hartree): -423.002736
Free energy at 298.15 K (Hartree): -423.045278
Heat capacity at 298.15 K (cal/mol K): 31.343
Atomization energy at 0 K (kcal/mol): -1852.8339016291
Atomization energy at 298.15 K (kcal/mol): -1864.5168641911
Atomization enthalpy at 298.15 K (kcal/mol): -1875.185772209
Atomization free energy at 298.15 K (kcal/mol): -1724.222167025