Molecule SMILES: CC1OC2(CC2O)C=C1
Rotational constants A, B, C (GHz): 2.9051, 1.37065, 1.09266
Dipole moment mu (Debye): 2.6847
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1158.913
Zero-point vibrational energy (Hartree): 0.157975
Internal energy at 0 K (Hartree): -423.012447
Internal energy at 298.15 K (Hartree): -423.003875
Enthalpy at 298.15 K (Hartree): -423.002931
Free energy at 298.15 K (Hartree): -423.04561
Heat capacity at 298.15 K (cal/mol K): 33.32
Atomization energy at 0 K (kcal/mol): -1853.1313408951
Atomization energy at 298.15 K (kcal/mol): -1864.639228446
Atomization enthalpy at 298.15 K (kcal/mol): -1875.308136464
Atomization free energy at 298.15 K (kcal/mol): -1724.4305000131