Molecule SMILES: CC(=O)C(C(=O)C)O
Rotational constants A, B, C (GHz): 2.72455, 1.70901, 1.31999
Dipole moment mu (Debye): 4.4902
Isotropic polarizability alpha (Bohr^3): 62.39
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0454
HOMO-LUMO gap (Hartree): 0.2019
Electronic spatial extent r2 (Bohr^2): 978.4067
Zero-point vibrational energy (Hartree): 0.12593
Internal energy at 0 K (Hartree): -420.91073
Internal energy at 298.15 K (Hartree): -420.901293
Enthalpy at 298.15 K (Hartree): -420.900349
Free energy at 298.15 K (Hartree): -420.945721
Heat capacity at 298.15 K (cal/mol K): 32.264
Atomization energy at 0 K (kcal/mol): -1556.8178260411
Atomization energy at 298.15 K (kcal/mol): -1565.116005057
Atomization enthalpy at 298.15 K (kcal/mol): -1574.006552569
Atomization free energy at 298.15 K (kcal/mol): -1451.506128116