Molecule SMILES: CC(C)(C=O)C(=O)CO
Rotational constants A, B, C (GHz): 2.35808, 1.10944, 1.02756
Dipole moment mu (Debye): 2.3498
Isotropic polarizability alpha (Bohr^3): 72.93
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): -0.061
HOMO-LUMO gap (Hartree): 0.202
Electronic spatial extent r2 (Bohr^2): 1282.6947
Zero-point vibrational energy (Hartree): 0.154628
Internal energy at 0 K (Hartree): -460.188739
Internal energy at 298.15 K (Hartree): -460.178208
Enthalpy at 298.15 K (Hartree): -460.177264
Free energy at 298.15 K (Hartree): -460.22538
Heat capacity at 298.15 K (cal/mol K): 37.175
Atomization energy at 0 K (kcal/mol): -1827.0803047601
Atomization energy at 298.15 K (kcal/mol): -1837.358274671
Atomization enthalpy at 298.15 K (kcal/mol): -1848.027182689
Atomization free energy at 298.15 K (kcal/mol): -1700.305916508