Molecule SMILES: CCOC(CC)CCO
Rotational constants A, B, C (GHz): 1.65773, 0.94568, 0.63893
Dipole moment mu (Debye): 1.905
Isotropic polarizability alpha (Bohr^3): 86.58
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3259
Electronic spatial extent r2 (Bohr^2): 1844.0781
Zero-point vibrational energy (Hartree): 0.225892
Internal energy at 0 K (Hartree): -426.62122
Internal energy at 298.15 K (Hartree): -426.609186
Enthalpy at 298.15 K (Hartree): -426.608242
Free energy at 298.15 K (Hartree): -426.659907
Heat capacity at 298.15 K (cal/mol K): 41.959
Atomization energy at 0 K (kcal/mol): -2234.1140176101
Atomization energy at 298.15 K (kcal/mol): -2248.7807854671
Atomization enthalpy at 298.15 K (kcal/mol): -2263.007669515
Atomization free energy at 298.15 K (kcal/mol): -2068.7666511281