Molecule SMILES: C1OC2OC(C=C2)C=C1
Rotational constants A, B, C (GHz): 2.42408, 2.23238, 1.63903
Dipole moment mu (Debye): 2.4934
Isotropic polarizability alpha (Bohr^3): 72.35
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0045
HOMO-LUMO gap (Hartree): 0.2378
Electronic spatial extent r2 (Bohr^2): 876.0835
Zero-point vibrational energy (Hartree): 0.138547
Internal energy at 0 K (Hartree): -421.821863
Internal energy at 298.15 K (Hartree): -421.815274
Enthalpy at 298.15 K (Hartree): -421.81433
Free energy at 298.15 K (Hartree): -421.852484
Heat capacity at 298.15 K (cal/mol K): 27.201
Atomization energy at 0 K (kcal/mol): -1733.8807855531
Atomization energy at 298.15 K (kcal/mol): -1744.855917963
Atomization enthalpy at 298.15 K (kcal/mol): -1754.338833971
Atomization free energy at 298.15 K (kcal/mol): -1616.955778565