Molecule SMILES: CC(C)C(O)C(C)CO
Rotational constants A, B, C (GHz): 2.74324, 0.87862, 0.7914
Dipole moment mu (Debye): 0.2637
Isotropic polarizability alpha (Bohr^3): 85.04
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0671
HOMO-LUMO gap (Hartree): 0.3236
Electronic spatial extent r2 (Bohr^2): 1603.2123
Zero-point vibrational energy (Hartree): 0.225933
Internal energy at 0 K (Hartree): -426.628988
Internal energy at 298.15 K (Hartree): -426.617147
Enthalpy at 298.15 K (Hartree): -426.616203
Free energy at 298.15 K (Hartree): -426.66574
Heat capacity at 298.15 K (cal/mol K): 43.374
Atomization energy at 0 K (kcal/mol): -2238.9885075221
Atomization energy at 298.15 K (kcal/mol): -2253.776384616
Atomization enthalpy at 298.15 K (kcal/mol): -2268.003268664
Atomization free energy at 298.15 K (kcal/mol): -2072.4269111251