Molecule SMILES: C1OC2C3OC3CC2=C1
Rotational constants A, B, C (GHz): 3.39636, 1.66228, 1.33862
Dipole moment mu (Debye): 2.4247
Isotropic polarizability alpha (Bohr^3): 73.35
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 961.246
Zero-point vibrational energy (Hartree): 0.137927
Internal energy at 0 K (Hartree): -421.810313
Internal energy at 298.15 K (Hartree): -421.803606
Enthalpy at 298.15 K (Hartree): -421.802662
Free energy at 298.15 K (Hartree): -421.841448
Heat capacity at 298.15 K (cal/mol K): 26.756
Atomization energy at 0 K (kcal/mol): -1726.6330566031
Atomization energy at 298.15 K (kcal/mol): -1737.534142951
Atomization enthalpy at 298.15 K (kcal/mol): -1747.017058959
Atomization free energy at 298.15 K (kcal/mol): -1610.0305892411