Molecule SMILES: O=C1OCC2OCC2=C1
Rotational constants A, B, C (GHz): 3.98089, 1.34518, 1.05002
Dipole moment mu (Debye): 3.6243
Isotropic polarizability alpha (Bohr^3): 68.64
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): -0.055
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 1067.5322
Zero-point vibrational energy (Hartree): 0.113932
Internal energy at 0 K (Hartree): -457.766279
Internal energy at 298.15 K (Hartree): -457.759324
Enthalpy at 298.15 K (Hartree): -457.75838
Free energy at 298.15 K (Hartree): -457.797801
Heat capacity at 298.15 K (cal/mol K): 26.558
Atomization energy at 0 K (kcal/mol): -1562.6680924481
Atomization energy at 298.15 K (kcal/mol): -1571.635823567
Atomization enthalpy at 298.15 K (kcal/mol): -1579.932747565
Atomization free energy at 298.15 K (kcal/mol): -1459.423409169