Molecule SMILES: C1OC23C=CCC2OC13
Rotational constants A, B, C (GHz): 3.3035, 1.7549, 1.35841
Dipole moment mu (Debye): 1.2241
Isotropic polarizability alpha (Bohr^3): 73.09
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 946.9426
Zero-point vibrational energy (Hartree): 0.137572
Internal energy at 0 K (Hartree): -421.790382
Internal energy at 298.15 K (Hartree): -421.783709
Enthalpy at 298.15 K (Hartree): -421.782765
Free energy at 298.15 K (Hartree): -421.82134
Heat capacity at 298.15 K (cal/mol K): 26.987
Atomization energy at 0 K (kcal/mol): -1714.1261747241
Atomization energy at 298.15 K (kcal/mol): -1725.048596378
Atomization enthalpy at 298.15 K (kcal/mol): -1734.531512386
Atomization free energy at 298.15 K (kcal/mol): -1597.4126382691