Molecule SMILES: C1OC2C=CC3OC3C12
Rotational constants A, B, C (GHz): 2.84609, 1.882, 1.37019
Dipole moment mu (Debye): 2.6212
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.232
Electronic spatial extent r2 (Bohr^2): 940.4834
Zero-point vibrational energy (Hartree): 0.13834
Internal energy at 0 K (Hartree): -421.791536
Internal energy at 298.15 K (Hartree): -421.784739
Enthalpy at 298.15 K (Hartree): -421.783794
Free energy at 298.15 K (Hartree): -421.82309
Heat capacity at 298.15 K (cal/mol K): 26.835
Atomization energy at 0 K (kcal/mol): -1714.8503201101
Atomization energy at 298.15 K (kcal/mol): -1725.694930648
Atomization enthalpy at 298.15 K (kcal/mol): -1735.177219147
Atomization free energy at 298.15 K (kcal/mol): -1598.5107790191