Molecule SMILES: C1OC11C=CC2COC12
Rotational constants A, B, C (GHz): 3.21292, 1.60499, 1.25887
Dipole moment mu (Debye): 1.9959
Isotropic polarizability alpha (Bohr^3): 74.03
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0018
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1000.4168
Zero-point vibrational energy (Hartree): 0.137147
Internal energy at 0 K (Hartree): -421.791521
Internal energy at 298.15 K (Hartree): -421.784489
Enthalpy at 298.15 K (Hartree): -421.783545
Free energy at 298.15 K (Hartree): -421.823053
Heat capacity at 298.15 K (cal/mol K): 27.682
Atomization energy at 0 K (kcal/mol): -1714.8409074751
Atomization energy at 298.15 K (kcal/mol): -1725.5380533981
Atomization enthalpy at 298.15 K (kcal/mol): -1735.020969406
Atomization free energy at 298.15 K (kcal/mol): -1598.487561186