Molecule SMILES: C1OC2C3OC3C2C=C1
Rotational constants A, B, C (GHz): 3.20204, 1.72665, 1.38808
Dipole moment mu (Debye): 2.3974
Isotropic polarizability alpha (Bohr^3): 72.6
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 944.6889
Zero-point vibrational energy (Hartree): 0.137281
Internal energy at 0 K (Hartree): -421.778064
Internal energy at 298.15 K (Hartree): -421.771222
Enthalpy at 298.15 K (Hartree): -421.770277
Free energy at 298.15 K (Hartree): -421.80938
Heat capacity at 298.15 K (cal/mol K): 27.198
Atomization energy at 0 K (kcal/mol): -1706.396518862
Atomization energy at 298.15 K (kcal/mol): -1717.212891495
Atomization enthalpy at 298.15 K (kcal/mol): -1726.695179994
Atomization free energy at 298.15 K (kcal/mol): -1589.907630629