Molecule SMILES: CC(=O)CC(C)(C)C
Rotational constants A, B, C (GHz): 3.2904, 1.27217, 1.16817
Dipole moment mu (Debye): 2.4565
Isotropic polarizability alpha (Bohr^3): 78.49
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1183.5107
Zero-point vibrational energy (Hartree): 0.196122
Internal energy at 0 K (Hartree): -350.243116
Internal energy at 298.15 K (Hartree): -350.232693
Enthalpy at 298.15 K (Hartree): -350.231749
Free energy at 298.15 K (Hartree): -350.279646
Heat capacity at 298.15 K (cal/mol K): 37.846
Atomization energy at 0 K (kcal/mol): -2037.716878299
Atomization energy at 298.15 K (kcal/mol): -2050.728904923
Atomization enthalpy at 298.15 K (kcal/mol): -2063.177428465
Atomization free energy at 298.15 K (kcal/mol): -1893.770078753