Molecule SMILES: OCC12OC3C1C2C3=O
Rotational constants A, B, C (GHz): 3.64515, 1.24352, 1.16938
Dipole moment mu (Debye): 3.3525
Isotropic polarizability alpha (Bohr^3): 64.93
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.009
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1062.4511
Zero-point vibrational energy (Hartree): 0.111391
Internal energy at 0 K (Hartree): -457.698493
Internal energy at 298.15 K (Hartree): -457.690909
Enthalpy at 298.15 K (Hartree): -457.689965
Free energy at 298.15 K (Hartree): -457.731022
Heat capacity at 298.15 K (cal/mol K): 28.6
Atomization energy at 0 K (kcal/mol): -1520.1317673741
Atomization energy at 298.15 K (kcal/mol): -1528.704795332
Atomization enthalpy at 298.15 K (kcal/mol): -1537.00171933
Atomization free energy at 298.15 K (kcal/mol): -1417.518985658