Molecule SMILES: CC(C)C(C)(C)CC=O
Rotational constants A, B, C (GHz): 2.72856, 0.95887, 0.87651
Dipole moment mu (Debye): 2.7448
Isotropic polarizability alpha (Bohr^3): 89.25
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1487.6845
Zero-point vibrational energy (Hartree): 0.225249
Internal energy at 0 K (Hartree): -389.510368
Internal energy at 298.15 K (Hartree): -389.49891
Enthalpy at 298.15 K (Hartree): -389.497965
Free energy at 298.15 K (Hartree): -389.547222
Heat capacity at 298.15 K (cal/mol K): 42.364
Atomization energy at 0 K (kcal/mol): -2301.2292427051
Atomization energy at 298.15 K (kcal/mol): -2316.2580832551
Atomization enthalpy at 298.15 K (kcal/mol): -2330.484339794
Atomization free energy at 298.15 K (kcal/mol): -2134.987675898