Molecule SMILES: C1C2=C(CO1)COC2
Rotational constants A, B, C (GHz): 4.59521, 1.81381, 1.34428
Dipole moment mu (Debye): 0.0003
Isotropic polarizability alpha (Bohr^3): 66.73
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 883.7169
Zero-point vibrational energy (Hartree): 0.132332
Internal energy at 0 K (Hartree): -383.731885
Internal energy at 298.15 K (Hartree): -383.725054
Enthalpy at 298.15 K (Hartree): -383.724109
Free energy at 298.15 K (Hartree): -383.763254
Heat capacity at 298.15 K (cal/mol K): 24.757
Atomization energy at 0 K (kcal/mol): -1581.266831699
Atomization energy at 298.15 K (kcal/mol): -1591.2009266781
Atomization enthalpy at 298.15 K (kcal/mol): -1600.090846681
Atomization free energy at 298.15 K (kcal/mol): -1473.938319848