Molecule SMILES: CC(C)C(C)(CO)CO
Rotational constants A, B, C (GHz): 1.79285, 1.30663, 1.11732
Dipole moment mu (Debye): 2.1387
Isotropic polarizability alpha (Bohr^3): 84.29
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): 0.0601
HOMO-LUMO gap (Hartree): 0.3221
Electronic spatial extent r2 (Bohr^2): 1320.5479
Zero-point vibrational energy (Hartree): 0.22657
Internal energy at 0 K (Hartree): -426.619158
Internal energy at 298.15 K (Hartree): -426.607699
Enthalpy at 298.15 K (Hartree): -426.606755
Free energy at 298.15 K (Hartree): -426.654708
Heat capacity at 298.15 K (cal/mol K): 43.322
Atomization energy at 0 K (kcal/mol): -2232.8200940521
Atomization energy at 298.15 K (kcal/mol): -2247.8476795841
Atomization enthalpy at 298.15 K (kcal/mol): -2262.0745636321
Atomization free energy at 298.15 K (kcal/mol): -2065.5042318371