Molecule SMILES: CC(CC(C)=O)C(C)=O
Rotational constants A, B, C (GHz): 3.10402, 0.86466, 0.75415
Dipole moment mu (Debye): 1.3462
Isotropic polarizability alpha (Bohr^3): 79.69
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.013
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 1583.577
Zero-point vibrational energy (Hartree): 0.177669
Internal energy at 0 K (Hartree): -424.279335
Internal energy at 298.15 K (Hartree): -424.268148
Enthalpy at 298.15 K (Hartree): -424.267204
Free energy at 298.15 K (Hartree): -424.317176
Heat capacity at 298.15 K (cal/mol K): 38.706
Atomization energy at 0 K (kcal/mol): -2020.2633429731
Atomization energy at 298.15 K (kcal/mol): -2031.9073999771
Atomization enthalpy at 298.15 K (kcal/mol): -2043.762300005
Atomization free energy at 298.15 K (kcal/mol): -1881.1270274211