Molecule SMILES: OCC1C2C3OC2C13
Rotational constants A, B, C (GHz): 6.31338, 1.34393, 1.32595
Dipole moment mu (Debye): 2.5312
Isotropic polarizability alpha (Bohr^3): 64.07
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.3001
Electronic spatial extent r2 (Bohr^2): 939.9659
Zero-point vibrational energy (Hartree): 0.130197
Internal energy at 0 K (Hartree): -383.628872
Internal energy at 298.15 K (Hartree): -383.622076
Enthalpy at 298.15 K (Hartree): -383.621132
Free energy at 298.15 K (Hartree): -383.660053
Heat capacity at 298.15 K (cal/mol K): 26.061
Atomization energy at 0 K (kcal/mol): -1516.6252470821
Atomization energy at 298.15 K (kcal/mol): -1526.581304876
Atomization enthalpy at 298.15 K (kcal/mol): -1535.471852388
Atomization free energy at 298.15 K (kcal/mol): -1409.178763539