Molecule SMILES: C1C2OCOCC=CC12
Rotational constants A, B, C (GHz): 2.48927, 1.76371, 1.24782
Dipole moment mu (Debye): 2.109
Isotropic polarizability alpha (Bohr^3): 77.17
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 1038.5281
Zero-point vibrational energy (Hartree): 0.161554
Internal energy at 0 K (Hartree): -422.991429
Internal energy at 298.15 K (Hartree): -422.983867
Enthalpy at 298.15 K (Hartree): -422.982922
Free energy at 298.15 K (Hartree): -423.023209
Heat capacity at 298.15 K (cal/mol K): 30.206
Atomization energy at 0 K (kcal/mol): -1839.942356733
Atomization energy at 298.15 K (kcal/mol): -1852.084028374
Atomization enthalpy at 298.15 K (kcal/mol): -1862.752308883
Atomization free energy at 298.15 K (kcal/mol): -1710.373670904