Molecule SMILES: COCC1OCC(C)O1
Rotational constants A, B, C (GHz): 2.40252, 1.26149, 1.06706
Dipole moment mu (Debye): 1.098
Isotropic polarizability alpha (Bohr^3): 75.38
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0845
HOMO-LUMO gap (Hartree): 0.3298
Electronic spatial extent r2 (Bohr^2): 1267.3463
Zero-point vibrational energy (Hartree): 0.18143
Internal energy at 0 K (Hartree): -461.355595
Internal energy at 298.15 K (Hartree): -461.345898
Enthalpy at 298.15 K (Hartree): -461.344954
Free energy at 298.15 K (Hartree): -461.391136
Heat capacity at 298.15 K (cal/mol K): 34.508
Atomization energy at 0 K (kcal/mol): -1931.4413265501
Atomization energy at 298.15 K (kcal/mol): -1944.019744455
Atomization enthalpy at 298.15 K (kcal/mol): -1955.874644483
Atomization free energy at 298.15 K (kcal/mol): -1790.605716626