Molecule SMILES: C1OC2C3OC(C=C1)C23
Rotational constants A, B, C (GHz): 2.79943, 2.05306, 1.46243
Dipole moment mu (Debye): 2.5663
Isotropic polarizability alpha (Bohr^3): 72.37
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.0064
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 905.2269
Zero-point vibrational energy (Hartree): 0.137867
Internal energy at 0 K (Hartree): -421.767034
Internal energy at 298.15 K (Hartree): -421.760413
Enthalpy at 298.15 K (Hartree): -421.759468
Free energy at 298.15 K (Hartree): -421.797805
Heat capacity at 298.15 K (cal/mol K): 27.054
Atomization energy at 0 K (kcal/mol): -1699.4750945921
Atomization energy at 298.15 K (kcal/mol): -1710.430146714
Atomization enthalpy at 298.15 K (kcal/mol): -1719.912435213
Atomization free energy at 298.15 K (kcal/mol): -1582.644213954