Molecule SMILES: CC(C)C(=O)C(=O)C
Rotational constants A, B, C (GHz): 3.27448, 1.46097, 1.17298
Dipole moment mu (Debye): 0.3503
Isotropic polarizability alpha (Bohr^3): 68.64
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0812
HOMO-LUMO gap (Hartree): 0.1555
Electronic spatial extent r2 (Bohr^2): 1089.0529
Zero-point vibrational energy (Hartree): 0.149838
Internal energy at 0 K (Hartree): -384.983963
Internal energy at 298.15 K (Hartree): -384.974128
Enthalpy at 298.15 K (Hartree): -384.973184
Free energy at 298.15 K (Hartree): -385.019307
Heat capacity at 298.15 K (cal/mol K): 33.816
Atomization energy at 0 K (kcal/mol): -1739.1054254871
Atomization energy at 298.15 K (kcal/mol): -1748.9315889181
Atomization enthalpy at 298.15 K (kcal/mol): -1759.00812844
Atomization free energy at 298.15 K (kcal/mol): -1620.9003001391