Molecule SMILES: CC(O)C1C2OCC12O
Rotational constants A, B, C (GHz): 2.50895, 1.25733, 1.12776
Dipole moment mu (Debye): 2.1419
Isotropic polarizability alpha (Bohr^3): 71.41
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0601
HOMO-LUMO gap (Hartree): 0.2869
Electronic spatial extent r2 (Bohr^2): 1188.7874
Zero-point vibrational energy (Hartree): 0.157089
Internal energy at 0 K (Hartree): -460.104268
Internal energy at 298.15 K (Hartree): -460.095031
Enthalpy at 298.15 K (Hartree): -460.094086
Free energy at 298.15 K (Hartree): -460.138319
Heat capacity at 298.15 K (cal/mol K): 34.831
Atomization energy at 0 K (kcal/mol): -1774.0739920211
Atomization energy at 298.15 K (kcal/mol): -1785.1639585781
Atomization enthalpy at 298.15 K (kcal/mol): -1795.8322390871
Atomization free energy at 298.15 K (kcal/mol): -1645.6743554591