Molecule SMILES: CC1OC2OCCC2=C1
Rotational constants A, B, C (GHz): 3.40485, 1.34285, 1.16068
Dipole moment mu (Debye): 2.8867
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0015
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 1124.2142
Zero-point vibrational energy (Hartree): 0.160582
Internal energy at 0 K (Hartree): -423.034673
Internal energy at 298.15 K (Hartree): -423.026802
Enthalpy at 298.15 K (Hartree): -423.025858
Free energy at 298.15 K (Hartree): -423.067377
Heat capacity at 298.15 K (cal/mol K): 30.194
Atomization energy at 0 K (kcal/mol): -1867.0783559291
Atomization energy at 298.15 K (kcal/mol): -1879.026127289
Atomization enthalpy at 298.15 K (kcal/mol): -1889.6950353071
Atomization free energy at 298.15 K (kcal/mol): -1738.089488416