Molecule SMILES: CCC(CC)(CO)CO
Rotational constants A, B, C (GHz): 1.643, 1.44437, 0.96116
Dipole moment mu (Debye): 0.3127
Isotropic polarizability alpha (Bohr^3): 83.95
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0498
HOMO-LUMO gap (Hartree): 0.3079
Electronic spatial extent r2 (Bohr^2): 1386.3336
Zero-point vibrational energy (Hartree): 0.226573
Internal energy at 0 K (Hartree): -426.620397
Internal energy at 298.15 K (Hartree): -426.608693
Enthalpy at 298.15 K (Hartree): -426.607749
Free energy at 298.15 K (Hartree): -426.656821
Heat capacity at 298.15 K (cal/mol K): 43.069
Atomization energy at 0 K (kcal/mol): -2233.5975777031
Atomization energy at 298.15 K (kcal/mol): -2248.4714235301
Atomization enthalpy at 298.15 K (kcal/mol): -2262.6983075781
Atomization free energy at 298.15 K (kcal/mol): -2066.8301583541