Molecule SMILES: C1OC2CC3OC3C2=C1
Rotational constants A, B, C (GHz): 3.61107, 1.55417, 1.22418
Dipole moment mu (Debye): 1.801
Isotropic polarizability alpha (Bohr^3): 73.96
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0009
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 1003.2174
Zero-point vibrational energy (Hartree): 0.137947
Internal energy at 0 K (Hartree): -421.803891
Internal energy at 298.15 K (Hartree): -421.797165
Enthalpy at 298.15 K (Hartree): -421.796221
Free energy at 298.15 K (Hartree): -421.835082
Heat capacity at 298.15 K (cal/mol K): 26.856
Atomization energy at 0 K (kcal/mol): -1722.6031938051
Atomization energy at 298.15 K (kcal/mol): -1733.492357482
Atomization enthalpy at 298.15 K (kcal/mol): -1742.97527349
Atomization free energy at 298.15 K (kcal/mol): -1606.035866947