Molecule SMILES: C1C2OCC3COCC123
Rotational constants A, B, C (GHz): 2.86983, 1.75838, 1.31434
Dipole moment mu (Debye): 1.1991
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 991.3803
Zero-point vibrational energy (Hartree): 0.161878
Internal energy at 0 K (Hartree): -423.011074
Internal energy at 298.15 K (Hartree): -423.003845
Enthalpy at 298.15 K (Hartree): -423.002901
Free energy at 298.15 K (Hartree): -423.042781
Heat capacity at 298.15 K (cal/mol K): 28.623
Atomization energy at 0 K (kcal/mol): -1852.2697710381
Atomization energy at 298.15 K (kcal/mol): -1864.6204031761
Atomization enthalpy at 298.15 K (kcal/mol): -1875.289311194
Atomization free energy at 298.15 K (kcal/mol): -1722.6552770521