Molecule SMILES: CCC(C)C(CO)CO
Rotational constants A, B, C (GHz): 2.42598, 0.90395, 0.70152
Dipole moment mu (Debye): 2.5511
Isotropic polarizability alpha (Bohr^3): 85.18
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0637
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 1689.1068
Zero-point vibrational energy (Hartree): 0.227737
Internal energy at 0 K (Hartree): -426.623417
Internal energy at 298.15 K (Hartree): -426.612131
Enthalpy at 298.15 K (Hartree): -426.611187
Free energy at 298.15 K (Hartree): -426.660009
Heat capacity at 298.15 K (cal/mol K): 41.68
Atomization energy at 0 K (kcal/mol): -2235.4926548831
Atomization energy at 298.15 K (kcal/mol): -2250.6287994721
Atomization enthalpy at 298.15 K (kcal/mol): -2264.85568352
Atomization free energy at 298.15 K (kcal/mol): -2068.8306570461