Molecule SMILES: CC(O)C1COC1
Rotational constants A, B, C (GHz): 4.92833, 1.87036, 1.4747
Dipole moment mu (Debye): 2.5319
Isotropic polarizability alpha (Bohr^3): 60.01
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0647
HOMO-LUMO gap (Hartree): 0.3064
Electronic spatial extent r2 (Bohr^2): 840.2379
Zero-point vibrational energy (Hartree): 0.147529
Internal energy at 0 K (Hartree): -346.829131
Internal energy at 298.15 K (Hartree): -346.82134
Enthalpy at 298.15 K (Hartree): -346.820396
Free energy at 298.15 K (Hartree): -346.861508
Heat capacity at 298.15 K (cal/mol K): 27.652
Atomization energy at 0 K (kcal/mol): -1545.7950029471
Atomization energy at 298.15 K (kcal/mol): -1556.014614521
Atomization enthalpy at 298.15 K (kcal/mol): -1565.498785547
Atomization free energy at 298.15 K (kcal/mol): -1434.855176801