Molecule SMILES: OCC1OCC1(O)C=O
Rotational constants A, B, C (GHz): 2.85974, 1.12002, 1.02176
Dipole moment mu (Debye): 3.1045
Isotropic polarizability alpha (Bohr^3): 65.54
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): -0.0488
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 1209.9511
Zero-point vibrational energy (Hartree): 0.132946
Internal energy at 0 K (Hartree): -496.069743
Internal energy at 298.15 K (Hartree): -496.060273
Enthalpy at 298.15 K (Hartree): -496.059328
Free energy at 298.15 K (Hartree): -496.104803
Heat capacity at 298.15 K (cal/mol K): 33.418
Atomization energy at 0 K (kcal/mol): -1616.0760109471
Atomization energy at 298.15 K (kcal/mol): -1625.24203491
Atomization enthalpy at 298.15 K (kcal/mol): -1634.724323409
Atomization free energy at 298.15 K (kcal/mol): -1501.424469066