Molecule SMILES: OCC1C2OC(=O)C12O
Rotational constants A, B, C (GHz): 2.60503, 1.28975, 1.08532
Dipole moment mu (Debye): 2.9462
Isotropic polarizability alpha (Bohr^3): 61.51
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): -0.0153
HOMO-LUMO gap (Hartree): 0.2448
Electronic spatial extent r2 (Bohr^2): 1123.4029
Zero-point vibrational energy (Hartree): 0.11084
Internal energy at 0 K (Hartree): -494.874208
Internal energy at 298.15 K (Hartree): -494.865772
Enthalpy at 298.15 K (Hartree): -494.864828
Free energy at 298.15 K (Hartree): -494.907672
Heat capacity at 298.15 K (cal/mol K): 30.844
Atomization energy at 0 K (kcal/mol): -1493.7186585461
Atomization energy at 298.15 K (kcal/mol): -1501.756421327
Atomization enthalpy at 298.15 K (kcal/mol): -1510.053345325
Atomization free energy at 298.15 K (kcal/mol): -1391.436574073