Molecule SMILES: CCC(C)(C)CC(=O)C
Rotational constants A, B, C (GHz): 3.12429, 0.8677, 0.81165
Dipole moment mu (Debye): 2.4834
Isotropic polarizability alpha (Bohr^3): 89.37
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0108
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 1597.6512
Zero-point vibrational energy (Hartree): 0.224674
Internal energy at 0 K (Hartree): -389.528083
Internal energy at 298.15 K (Hartree): -389.516295
Enthalpy at 298.15 K (Hartree): -389.515351
Free energy at 298.15 K (Hartree): -389.565693
Heat capacity at 298.15 K (cal/mol K): 42.799
Atomization energy at 0 K (kcal/mol): -2312.34556464
Atomization energy at 298.15 K (kcal/mol): -2327.1673272201
Atomization enthalpy at 298.15 K (kcal/mol): -2341.394211268
Atomization free energy at 298.15 K (kcal/mol): -2146.5783946371