Molecule SMILES: OCC1OCC(CO)=C1
Rotational constants A, B, C (GHz): 3.97897, 0.86363, 0.75165
Dipole moment mu (Debye): 4.0968
Isotropic polarizability alpha (Bohr^3): 74.79
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 1499.4751
Zero-point vibrational energy (Hartree): 0.158275
Internal energy at 0 K (Hartree): -460.152164
Internal energy at 298.15 K (Hartree): -460.142673
Enthalpy at 298.15 K (Hartree): -460.141729
Free energy at 298.15 K (Hartree): -460.18726
Heat capacity at 298.15 K (cal/mol K): 33.884
Atomization energy at 0 K (kcal/mol): -1804.1291630851
Atomization energy at 298.15 K (kcal/mol): -1815.059742356
Atomization enthalpy at 298.15 K (kcal/mol): -1825.728650374
Atomization free energy at 298.15 K (kcal/mol): -1676.385273428