Molecule SMILES: C1OC2OC1C=C2
Rotational constants A, B, C (GHz): 4.4153, 3.6774, 3.27631
Dipole moment mu (Debye): 1.746
Isotropic polarizability alpha (Bohr^3): 52.39
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.2451
Electronic spatial extent r2 (Bohr^2): 508.6929
Zero-point vibrational energy (Hartree): 0.104259
Internal energy at 0 K (Hartree): -344.436564
Internal energy at 298.15 K (Hartree): -344.431778
Enthalpy at 298.15 K (Hartree): -344.430834
Free energy at 298.15 K (Hartree): -344.464814
Heat capacity at 298.15 K (cal/mol K): 19.436
Atomization energy at 0 K (kcal/mol): -1300.140917172
Atomization energy at 298.15 K (kcal/mol): -1308.691982315
Atomization enthalpy at 298.15 K (kcal/mol): -1315.804169321
Atomization free energy at 298.15 K (kcal/mol): -1213.353284927