Molecule SMILES: OCC12CC(O1)C2O
Rotational constants A, B, C (GHz): 3.51218, 1.76535, 1.48085
Dipole moment mu (Debye): 1.3991
Isotropic polarizability alpha (Bohr^3): 60.64
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): 0.064
HOMO-LUMO gap (Hartree): 0.3211
Electronic spatial extent r2 (Bohr^2): 876.8573
Zero-point vibrational energy (Hartree): 0.129919
Internal energy at 0 K (Hartree): -420.800538
Internal energy at 298.15 K (Hartree): -420.793199
Enthalpy at 298.15 K (Hartree): -420.792254
Free energy at 298.15 K (Hartree): -420.832131
Heat capacity at 298.15 K (cal/mol K): 28.208
Atomization energy at 0 K (kcal/mol): -1487.6713543131
Atomization energy at 298.15 K (kcal/mol): -1497.2860472111
Atomization enthalpy at 298.15 K (kcal/mol): -1506.175967214
Atomization free energy at 298.15 K (kcal/mol): -1380.2273808061