Molecule SMILES: CC12OC1C(O)C2CO
Rotational constants A, B, C (GHz): 2.59124, 1.41721, 1.08389
Dipole moment mu (Debye): 2.6845
Isotropic polarizability alpha (Bohr^3): 71.19
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.3028
Electronic spatial extent r2 (Bohr^2): 1156.7745
Zero-point vibrational energy (Hartree): 0.157736
Internal energy at 0 K (Hartree): -460.118947
Internal energy at 298.15 K (Hartree): -460.109919
Enthalpy at 298.15 K (Hartree): -460.108975
Free energy at 298.15 K (Hartree): -460.152288
Heat capacity at 298.15 K (cal/mol K): 34.311
Atomization energy at 0 K (kcal/mol): -1783.2851966321
Atomization energy at 298.15 K (kcal/mol): -1794.50631257
Atomization enthalpy at 298.15 K (kcal/mol): -1805.175220588
Atomization free energy at 298.15 K (kcal/mol): -1654.4400286801