Molecule SMILES: CC(CC=O)(CC=O)O
Rotational constants A, B, C (GHz): 3.9834, 0.75581, 0.74334
Dipole moment mu (Debye): 2.5816
Isotropic polarizability alpha (Bohr^3): 72.99
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0398
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 1543.9845
Zero-point vibrational energy (Hartree): 0.15374
Internal energy at 0 K (Hartree): -460.178832
Internal energy at 298.15 K (Hartree): -460.168212
Enthalpy at 298.15 K (Hartree): -460.167267
Free energy at 298.15 K (Hartree): -460.215411
Heat capacity at 298.15 K (cal/mol K): 37.137
Atomization energy at 0 K (kcal/mol): -1820.8635730971
Atomization energy at 298.15 K (kcal/mol): -1831.0856947071
Atomization enthalpy at 298.15 K (kcal/mol): -1841.753975216
Atomization free energy at 298.15 K (kcal/mol): -1694.0502792871