Molecule SMILES: C1OCC23OC2CC=C13
Rotational constants A, B, C (GHz): 3.20789, 1.70425, 1.27138
Dipole moment mu (Debye): 1.747
Isotropic polarizability alpha (Bohr^3): 73.41
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 982.7667
Zero-point vibrational energy (Hartree): 0.137522
Internal energy at 0 K (Hartree): -421.806521
Internal energy at 298.15 K (Hartree): -421.799635
Enthalpy at 298.15 K (Hartree): -421.79869
Free energy at 298.15 K (Hartree): -421.837716
Heat capacity at 298.15 K (cal/mol K): 27.462
Atomization energy at 0 K (kcal/mol): -1724.253542475
Atomization energy at 298.15 K (kcal/mol): -1735.042304712
Atomization enthalpy at 298.15 K (kcal/mol): -1744.524593211
Atomization free energy at 298.15 K (kcal/mol): -1607.6887256531