Molecule SMILES: OCC1OC(=O)C11CO1
Rotational constants A, B, C (GHz): 2.5505, 1.33818, 0.97515
Dipole moment mu (Debye): 2.967
Isotropic polarizability alpha (Bohr^3): 62.06
HOMO energy (Hartree): -0.2771
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 1167.1072
Zero-point vibrational energy (Hartree): 0.111263
Internal energy at 0 K (Hartree): -494.885502
Internal energy at 298.15 K (Hartree): -494.877276
Enthalpy at 298.15 K (Hartree): -494.876332
Free energy at 298.15 K (Hartree): -494.918859
Heat capacity at 298.15 K (cal/mol K): 29.598
Atomization energy at 0 K (kcal/mol): -1500.8057451921
Atomization energy at 298.15 K (kcal/mol): -1508.975284863
Atomization enthalpy at 298.15 K (kcal/mol): -1517.272208861
Atomization free energy at 298.15 K (kcal/mol): -1398.4565172561