Molecule SMILES: C1C2OC2C2OC1C=C2
Rotational constants A, B, C (GHz): 2.72273, 2.07774, 1.77746
Dipole moment mu (Debye): 0.4972
Isotropic polarizability alpha (Bohr^3): 69.75
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2538
Electronic spatial extent r2 (Bohr^2): 843.6074
Zero-point vibrational energy (Hartree): 0.138831
Internal energy at 0 K (Hartree): -421.805795
Internal energy at 298.15 K (Hartree): -421.799566
Enthalpy at 298.15 K (Hartree): -421.798622
Free energy at 298.15 K (Hartree): -421.836038
Heat capacity at 298.15 K (cal/mol K): 26.307
Atomization energy at 0 K (kcal/mol): -1723.797970941
Atomization energy at 298.15 K (kcal/mol): -1734.999006591
Atomization enthalpy at 298.15 K (kcal/mol): -1744.481922599
Atomization free energy at 298.15 K (kcal/mol): -1606.635765551