Molecule SMILES: OCC1COCCCO1
Rotational constants A, B, C (GHz): 2.86708, 1.17285, 0.90358
Dipole moment mu (Debye): 2.2194
Isotropic polarizability alpha (Bohr^3): 74.95
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3252
Electronic spatial extent r2 (Bohr^2): 1314.053
Zero-point vibrational energy (Hartree): 0.183697
Internal energy at 0 K (Hartree): -461.347605
Internal energy at 298.15 K (Hartree): -461.338709
Enthalpy at 298.15 K (Hartree): -461.337765
Free energy at 298.15 K (Hartree): -461.381377
Heat capacity at 298.15 K (cal/mol K): 33.661
Atomization energy at 0 K (kcal/mol): -1926.4275296401
Atomization energy at 298.15 K (kcal/mol): -1939.508582254
Atomization enthalpy at 298.15 K (kcal/mol): -1951.363482282
Atomization free energy at 298.15 K (kcal/mol): -1784.481856295