Molecule SMILES: OCC1OC(CO)C=C1
Rotational constants A, B, C (GHz): 2.31351, 1.27697, 0.9139
Dipole moment mu (Debye): 2.6286
Isotropic polarizability alpha (Bohr^3): 73.28
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.2413
Electronic spatial extent r2 (Bohr^2): 1288.067
Zero-point vibrational energy (Hartree): 0.158816
Internal energy at 0 K (Hartree): -460.15469
Internal energy at 298.15 K (Hartree): -460.145598
Enthalpy at 298.15 K (Hartree): -460.144654
Free energy at 298.15 K (Hartree): -460.189207
Heat capacity at 298.15 K (cal/mol K): 33.537
Atomization energy at 0 K (kcal/mol): -1805.7142508191
Atomization energy at 298.15 K (kcal/mol): -1816.8952061811
Atomization enthalpy at 298.15 K (kcal/mol): -1827.564114199
Atomization free energy at 298.15 K (kcal/mol): -1677.6070334511