Molecule SMILES: CCC(C)(CO)CO
Rotational constants A, B, C (GHz): 2.41644, 1.60188, 1.25665
Dipole moment mu (Debye): 2.5405
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.3249
Electronic spatial extent r2 (Bohr^2): 1096.2561
Zero-point vibrational energy (Hartree): 0.197568
Internal energy at 0 K (Hartree): -387.334468
Internal energy at 298.15 K (Hartree): -387.323856
Enthalpy at 298.15 K (Hartree): -387.322912
Free energy at 298.15 K (Hartree): -387.369675
Heat capacity at 298.15 K (cal/mol K): 38.315
Atomization energy at 0 K (kcal/mol): -1958.3652277041
Atomization energy at 298.15 K (kcal/mol): -1971.258027618
Atomization enthalpy at 298.15 K (kcal/mol): -1983.70655116
Atomization free energy at 298.15 K (kcal/mol): -1813.332210079