Molecule SMILES: CC(=O)C12OC3C1OC23
Rotational constants A, B, C (GHz): 3.20003, 1.56134, 1.19627
Dipole moment mu (Debye): 2.598
Isotropic polarizability alpha (Bohr^3): 65.67
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0383
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 1008.1242
Zero-point vibrational energy (Hartree): 0.108958
Internal energy at 0 K (Hartree): -457.654277
Internal energy at 298.15 K (Hartree): -457.646405
Enthalpy at 298.15 K (Hartree): -457.645461
Free energy at 298.15 K (Hartree): -457.688794
Heat capacity at 298.15 K (cal/mol K): 28.751
Atomization energy at 0 K (kcal/mol): -1492.3858294301
Atomization energy at 298.15 K (kcal/mol): -1500.7781347961
Atomization enthalpy at 298.15 K (kcal/mol): -1509.0750587941
Atomization free energy at 298.15 K (kcal/mol): -1391.020535606