Molecule SMILES: CCC1OC2OC1C=C2
Rotational constants A, B, C (GHz): 3.35841, 1.34213, 1.27867
Dipole moment mu (Debye): 1.7469
Isotropic polarizability alpha (Bohr^3): 74.12
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0015
HOMO-LUMO gap (Hartree): 0.2413
Electronic spatial extent r2 (Bohr^2): 1082.4135
Zero-point vibrational energy (Hartree): 0.160464
Internal energy at 0 K (Hartree): -423.019189
Internal energy at 298.15 K (Hartree): -423.011605
Enthalpy at 298.15 K (Hartree): -423.010661
Free energy at 298.15 K (Hartree): -423.051292
Heat capacity at 298.15 K (cal/mol K): 30.12
Atomization energy at 0 K (kcal/mol): -1857.362006573
Atomization energy at 298.15 K (kcal/mol): -1869.489873016
Atomization enthalpy at 298.15 K (kcal/mol): -1880.1587810341
Atomization free energy at 298.15 K (kcal/mol): -1727.996006151