Molecule SMILES: CC1OC2OCC1C=C2
Rotational constants A, B, C (GHz): 2.64681, 1.73282, 1.70996
Dipole moment mu (Debye): 2.1278
Isotropic polarizability alpha (Bohr^3): 74.26
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 937.4188
Zero-point vibrational energy (Hartree): 0.161634
Internal energy at 0 K (Hartree): -423.032439
Internal energy at 298.15 K (Hartree): -423.02522
Enthalpy at 298.15 K (Hartree): -423.024276
Free energy at 298.15 K (Hartree): -423.063719
Heat capacity at 298.15 K (cal/mol K): 29.58
Atomization energy at 0 K (kcal/mol): -1865.6765008231
Atomization energy at 298.15 K (kcal/mol): -1878.033408051
Atomization enthalpy at 298.15 K (kcal/mol): -1888.702316069
Atomization free energy at 298.15 K (kcal/mol): -1735.7940604941