Molecule SMILES: CC(O)C(O)C(C)(C)C
Rotational constants A, B, C (GHz): 2.18962, 1.22625, 0.98442
Dipole moment mu (Debye): 0.2259
Isotropic polarizability alpha (Bohr^3): 84.68
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0633
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 1375.2748
Zero-point vibrational energy (Hartree): 0.22494
Internal energy at 0 K (Hartree): -426.631888
Internal energy at 298.15 K (Hartree): -426.62017
Enthalpy at 298.15 K (Hartree): -426.619226
Free energy at 298.15 K (Hartree): -426.668016
Heat capacity at 298.15 K (cal/mol K): 44.423
Atomization energy at 0 K (kcal/mol): -2240.8082836221
Atomization energy at 298.15 K (kcal/mol): -2255.673344323
Atomization enthalpy at 298.15 K (kcal/mol): -2269.900228371
Atomization free energy at 298.15 K (kcal/mol): -2073.855121609