Molecule SMILES: OC1C2CCOCC12
Rotational constants A, B, C (GHz): 2.95029, 2.17743, 1.92423
Dipole moment mu (Debye): 2.4044
Isotropic polarizability alpha (Bohr^3): 66.35
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3032
Electronic spatial extent r2 (Bohr^2): 804.5037
Zero-point vibrational energy (Hartree): 0.156741
Internal energy at 0 K (Hartree): -384.925338
Internal energy at 298.15 K (Hartree): -384.918582
Enthalpy at 298.15 K (Hartree): -384.917638
Free energy at 298.15 K (Hartree): -384.955943
Heat capacity at 298.15 K (cal/mol K): 27.259
Atomization energy at 0 K (kcal/mol): -1702.3177103621
Atomization energy at 298.15 K (kcal/mol): -1714.075974004
Atomization enthalpy at 298.15 K (kcal/mol): -1724.152513526
Atomization free energy at 298.15 K (kcal/mol): -1581.138819863