Molecule SMILES: OCC(O)C1COC1
Rotational constants A, B, C (GHz): 2.9599, 1.54985, 1.08334
Dipole moment mu (Debye): 1.9357
Isotropic polarizability alpha (Bohr^3): 63.35
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0495
HOMO-LUMO gap (Hartree): 0.2916
Electronic spatial extent r2 (Bohr^2): 1073.2837
Zero-point vibrational energy (Hartree): 0.152768
Internal energy at 0 K (Hartree): -422.037475
Internal energy at 298.15 K (Hartree): -422.028625
Enthalpy at 298.15 K (Hartree): -422.027681
Free energy at 298.15 K (Hartree): -422.071577
Heat capacity at 298.15 K (cal/mol K): 31.236
Atomization energy at 0 K (kcal/mol): -1636.008834332
Atomization energy at 298.15 K (kcal/mol): -1646.452466619
Atomization enthalpy at 298.15 K (kcal/mol): -1656.529006141
Atomization free energy at 298.15 K (kcal/mol): -1516.768319134