Molecule SMILES: CCC(=O)C(C)(C)C
Rotational constants A, B, C (GHz): 3.07452, 1.374, 1.22153
Dipole moment mu (Debye): 2.4765
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 1153.8687
Zero-point vibrational energy (Hartree): 0.196652
Internal energy at 0 K (Hartree): -350.241733
Internal energy at 298.15 K (Hartree): -350.231326
Enthalpy at 298.15 K (Hartree): -350.230382
Free energy at 298.15 K (Hartree): -350.276906
Heat capacity at 298.15 K (cal/mol K): 37.825
Atomization energy at 0 K (kcal/mol): -2036.849033352
Atomization energy at 298.15 K (kcal/mol): -2049.8711001201
Atomization enthalpy at 298.15 K (kcal/mol): -2062.319623662
Atomization free energy at 298.15 K (kcal/mol): -1892.050704093