Molecule SMILES: CC(C)(CO)C(=O)CO
Rotational constants A, B, C (GHz): 3.01111, 0.95941, 0.87567
Dipole moment mu (Debye): 2.5252
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0092
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 1409.8625
Zero-point vibrational energy (Hartree): 0.178209
Internal energy at 0 K (Hartree): -461.364584
Internal energy at 298.15 K (Hartree): -461.353307
Enthalpy at 298.15 K (Hartree): -461.352363
Free energy at 298.15 K (Hartree): -461.400938
Heat capacity at 298.15 K (cal/mol K): 40.232
Atomization energy at 0 K (kcal/mol): -1937.0820049511
Atomization energy at 298.15 K (kcal/mol): -1948.668958636
Atomization enthalpy at 298.15 K (kcal/mol): -1960.5238586641
Atomization free energy at 298.15 K (kcal/mol): -1796.756559844