Molecule SMILES: OCC1C2OC(=O)C12
Rotational constants A, B, C (GHz): 4.24898, 1.4635, 1.38405
Dipole moment mu (Debye): 3.3391
Isotropic polarizability alpha (Bohr^3): 57.37
HOMO energy (Hartree): -0.2755
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 905.9634
Zero-point vibrational energy (Hartree): 0.10685
Internal energy at 0 K (Hartree): -419.660501
Internal energy at 298.15 K (Hartree): -419.653387
Enthalpy at 298.15 K (Hartree): -419.652443
Free energy at 298.15 K (Hartree): -419.692441
Heat capacity at 298.15 K (cal/mol K): 25.977
Atomization energy at 0 K (kcal/mol): -1400.1394963941
Atomization energy at 298.15 K (kcal/mol): -1408.1182733291
Atomization enthalpy at 298.15 K (kcal/mol): -1415.822828831
Atomization free energy at 298.15 K (kcal/mol): -1306.284230282