Molecule SMILES: CCC(C)(O)C(C)CO
Rotational constants A, B, C (GHz): 2.71019, 0.94064, 0.86205
Dipole moment mu (Debye): 0.3919
Isotropic polarizability alpha (Bohr^3): 84.84
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.3246
Electronic spatial extent r2 (Bohr^2): 1517.3052
Zero-point vibrational energy (Hartree): 0.225441
Internal energy at 0 K (Hartree): -426.62975
Internal energy at 298.15 K (Hartree): -426.6179
Enthalpy at 298.15 K (Hartree): -426.616955
Free energy at 298.15 K (Hartree): -426.666195
Heat capacity at 298.15 K (cal/mol K): 43.908
Atomization energy at 0 K (kcal/mol): -2239.4666693801
Atomization energy at 298.15 K (kcal/mol): -2254.2488988931
Atomization enthalpy at 298.15 K (kcal/mol): -2268.4751554321
Atomization free energy at 298.15 K (kcal/mol): -2072.71242772