Molecule SMILES: CC(C)OC(C)CO
Rotational constants A, B, C (GHz): 2.93233, 1.29372, 1.04475
Dipole moment mu (Debye): 2.2924
Isotropic polarizability alpha (Bohr^3): 75.16
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0695
HOMO-LUMO gap (Hartree): 0.3162
Electronic spatial extent r2 (Bohr^2): 1238.6475
Zero-point vibrational energy (Hartree): 0.197446
Internal energy at 0 K (Hartree): -387.343309
Internal energy at 298.15 K (Hartree): -387.333031
Enthalpy at 298.15 K (Hartree): -387.332087
Free energy at 298.15 K (Hartree): -387.378637
Heat capacity at 298.15 K (cal/mol K): 37.211
Atomization energy at 0 K (kcal/mol): -1963.913034773
Atomization energy at 298.15 K (kcal/mol): -1977.015422693
Atomization enthalpy at 298.15 K (kcal/mol): -1989.463946235
Atomization free energy at 298.15 K (kcal/mol): -1818.955945737