Molecule SMILES: CC(=O)C(=O)C(C)(C)C
Rotational constants A, B, C (GHz): 2.45176, 1.26889, 1.03426
Dipole moment mu (Debye): 0.1853
Isotropic polarizability alpha (Bohr^3): 79.3
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0819
HOMO-LUMO gap (Hartree): 0.1537
Electronic spatial extent r2 (Bohr^2): 1279.6237
Zero-point vibrational energy (Hartree): 0.177519
Internal energy at 0 K (Hartree): -424.270835
Internal energy at 298.15 K (Hartree): -424.259741
Enthalpy at 298.15 K (Hartree): -424.258797
Free energy at 298.15 K (Hartree): -424.307333
Heat capacity at 298.15 K (cal/mol K): 39.735
Atomization energy at 0 K (kcal/mol): -2014.929516473
Atomization energy at 298.15 K (kcal/mol): -2026.6319318141
Atomization enthalpy at 298.15 K (kcal/mol): -2038.486831842
Atomization free energy at 298.15 K (kcal/mol): -1874.950456334