Molecule SMILES: OCC1C2OCC2C1=O
Rotational constants A, B, C (GHz): 2.7859, 1.42876, 1.12374
Dipole moment mu (Debye): 3.1328
Isotropic polarizability alpha (Bohr^3): 67.98
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.041
HOMO-LUMO gap (Hartree): 0.2126
Electronic spatial extent r2 (Bohr^2): 1092.2346
Zero-point vibrational energy (Hartree): 0.13565
Internal energy at 0 K (Hartree): -458.932655
Internal energy at 298.15 K (Hartree): -458.924554
Enthalpy at 298.15 K (Hartree): -458.92361
Free energy at 298.15 K (Hartree): -458.965811
Heat capacity at 298.15 K (cal/mol K): 29.951
Atomization energy at 0 K (kcal/mol): -1666.7279099181
Atomization energy at 298.15 K (kcal/mol): -1676.753621211
Atomization enthalpy at 298.15 K (kcal/mol): -1686.236537219
Atomization free energy at 298.15 K (kcal/mol): -1551.137614573