Molecule SMILES: C1C2OC3OC(C=C3)C12
Rotational constants A, B, C (GHz): 2.78848, 2.0766, 1.80633
Dipole moment mu (Debye): 1.8331
Isotropic polarizability alpha (Bohr^3): 69.55
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 837.3075
Zero-point vibrational energy (Hartree): 0.138855
Internal energy at 0 K (Hartree): -421.79906
Internal energy at 298.15 K (Hartree): -421.792878
Enthalpy at 298.15 K (Hartree): -421.791934
Free energy at 298.15 K (Hartree): -421.829214
Heat capacity at 298.15 K (cal/mol K): 26.471
Atomization energy at 0 K (kcal/mol): -1719.5716978261
Atomization energy at 298.15 K (kcal/mol): -1730.802226399
Atomization enthalpy at 298.15 K (kcal/mol): -1740.2851424071
Atomization free energy at 298.15 K (kcal/mol): -1602.353644135