Molecule SMILES: CC(=O)c1c(cco1)O
Rotational constants A, B, C (GHz): 2.72523, 1.60793, 1.01762
Dipole moment mu (Debye): 2.953
Isotropic polarizability alpha (Bohr^3): 72.63
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): -0.0492
HOMO-LUMO gap (Hartree): 0.1785
Electronic spatial extent r2 (Bohr^2): 1100.5664
Zero-point vibrational energy (Hartree): 0.112218
Internal energy at 0 K (Hartree): -457.826149
Internal energy at 298.15 K (Hartree): -457.818094
Enthalpy at 298.15 K (Hartree): -457.81715
Free energy at 298.15 K (Hartree): -457.859824
Heat capacity at 298.15 K (cal/mol K): 29.163
Atomization energy at 0 K (kcal/mol): -1600.2370562781
Atomization energy at 298.15 K (kcal/mol): -1608.514527497
Atomization enthalpy at 298.15 K (kcal/mol): -1616.8114514951
Atomization free energy at 298.15 K (kcal/mol): -1498.3433998761