Molecule SMILES: CCC(C)(O)CC(C)O
Rotational constants A, B, C (GHz): 2.55265, 0.94593, 0.89184
Dipole moment mu (Debye): 3.2221
Isotropic polarizability alpha (Bohr^3): 85.64
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.056
HOMO-LUMO gap (Hartree): 0.2999
Electronic spatial extent r2 (Bohr^2): 1527.4657
Zero-point vibrational energy (Hartree): 0.225816
Internal energy at 0 K (Hartree): -426.641815
Internal energy at 298.15 K (Hartree): -426.630322
Enthalpy at 298.15 K (Hartree): -426.629378
Free energy at 298.15 K (Hartree): -426.677852
Heat capacity at 298.15 K (cal/mol K): 43.377
Atomization energy at 0 K (kcal/mol): -2247.0375654651
Atomization energy at 298.15 K (kcal/mol): -2262.043815691
Atomization enthalpy at 298.15 K (kcal/mol): -2276.270699739
Atomization free energy at 298.15 K (kcal/mol): -2080.027300133