Molecule SMILES: CCOCC(CC)CO
Rotational constants A, B, C (GHz): 2.92883, 0.74963, 0.62999
Dipole moment mu (Debye): 2.9489
Isotropic polarizability alpha (Bohr^3): 87.14
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.324
Electronic spatial extent r2 (Bohr^2): 1892.4832
Zero-point vibrational energy (Hartree): 0.2269
Internal energy at 0 K (Hartree): -426.626057
Internal energy at 298.15 K (Hartree): -426.614454
Enthalpy at 298.15 K (Hartree): -426.613509
Free energy at 298.15 K (Hartree): -426.663844
Heat capacity at 298.15 K (cal/mol K): 41.074
Atomization energy at 0 K (kcal/mol): -2237.1492786431
Atomization energy at 298.15 K (kcal/mol): -2252.0865028791
Atomization enthalpy at 298.15 K (kcal/mol): -2266.312759418
Atomization free energy at 298.15 K (kcal/mol): -2071.237154061