Molecule SMILES: C1OCC2OC1C=C2
Rotational constants A, B, C (GHz): 3.16499, 2.71112, 2.26176
Dipole moment mu (Debye): 0.8092
Isotropic polarizability alpha (Bohr^3): 63.7
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2381
Electronic spatial extent r2 (Bohr^2): 696.0533
Zero-point vibrational energy (Hartree): 0.133404
Internal energy at 0 K (Hartree): -383.731289
Internal energy at 298.15 K (Hartree): -383.725491
Enthalpy at 298.15 K (Hartree): -383.724547
Free energy at 298.15 K (Hartree): -383.760805
Heat capacity at 298.15 K (cal/mol K): 23.933
Atomization energy at 0 K (kcal/mol): -1580.892836335
Atomization energy at 298.15 K (kcal/mol): -1591.475148111
Atomization enthalpy at 298.15 K (kcal/mol): -1600.365695623
Atomization free energy at 298.15 K (kcal/mol): -1472.4015503071