Molecule SMILES: CC(C)C(C=O)C=O
Rotational constants A, B, C (GHz): 1.99209, 1.96804, 1.07393
Dipole moment mu (Debye): 3.4218
Isotropic polarizability alpha (Bohr^3): 70.01
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0574
HOMO-LUMO gap (Hartree): 0.1958
Electronic spatial extent r2 (Bohr^2): 1104.2129
Zero-point vibrational energy (Hartree): 0.149658
Internal energy at 0 K (Hartree): -384.960606
Internal energy at 298.15 K (Hartree): -384.950968
Enthalpy at 298.15 K (Hartree): -384.950023
Free energy at 298.15 K (Hartree): -384.995846
Heat capacity at 298.15 K (cal/mol K): 33.047
Atomization energy at 0 K (kcal/mol): -1724.448697774
Atomization energy at 298.15 K (kcal/mol): -1734.3984804781
Atomization enthalpy at 298.15 K (kcal/mol): -1744.474392491
Atomization free energy at 298.15 K (kcal/mol): -1606.17831149