Molecule SMILES: OC12CC(=O)C3OC1C23
Rotational constants A, B, C (GHz): 3.06053, 1.69891, 1.30317
Dipole moment mu (Debye): 3.0647
Isotropic polarizability alpha (Bohr^3): 63.82
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 938.7525
Zero-point vibrational energy (Hartree): 0.112378
Internal energy at 0 K (Hartree): -457.728484
Internal energy at 298.15 K (Hartree): -457.721533
Enthalpy at 298.15 K (Hartree): -457.720589
Free energy at 298.15 K (Hartree): -457.759695
Heat capacity at 298.15 K (cal/mol K): 27.793
Atomization energy at 0 K (kcal/mol): -1538.9513897931
Atomization energy at 298.15 K (kcal/mol): -1547.921630948
Atomization enthalpy at 298.15 K (kcal/mol): -1556.218554946
Atomization free energy at 298.15 K (kcal/mol): -1435.511551215