Molecule SMILES: OCC12OCC1CC2=O
Rotational constants A, B, C (GHz): 2.26731, 1.68567, 1.27431
Dipole moment mu (Debye): 2.7622
Isotropic polarizability alpha (Bohr^3): 68.12
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.0406
HOMO-LUMO gap (Hartree): 0.1974
Electronic spatial extent r2 (Bohr^2): 1036.6454
Zero-point vibrational energy (Hartree): 0.134834
Internal energy at 0 K (Hartree): -458.934783
Internal energy at 298.15 K (Hartree): -458.926413
Enthalpy at 298.15 K (Hartree): -458.925469
Free energy at 298.15 K (Hartree): -458.968223
Heat capacity at 298.15 K (cal/mol K): 30.867
Atomization energy at 0 K (kcal/mol): -1668.0632490701
Atomization energy at 298.15 K (kcal/mol): -1677.920160442
Atomization enthalpy at 298.15 K (kcal/mol): -1687.40307645
Atomization free energy at 298.15 K (kcal/mol): -1552.651166281