Molecule SMILES: OC1COC2OC1C=C2
Rotational constants A, B, C (GHz): 2.7672, 1.80825, 1.51506
Dipole moment mu (Debye): 1.6117
Isotropic polarizability alpha (Bohr^3): 66.76
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2474
Electronic spatial extent r2 (Bohr^2): 912.828
Zero-point vibrational energy (Hartree): 0.138063
Internal energy at 0 K (Hartree): -458.95409
Internal energy at 298.15 K (Hartree): -458.947066
Enthalpy at 298.15 K (Hartree): -458.946122
Free energy at 298.15 K (Hartree): -458.985198
Heat capacity at 298.15 K (cal/mol K): 28.407
Atomization energy at 0 K (kcal/mol): -1680.1785653331
Atomization energy at 298.15 K (kcal/mol): -1690.880103819
Atomization enthalpy at 298.15 K (kcal/mol): -1700.363019827
Atomization free energy at 298.15 K (kcal/mol): -1563.303131556