Molecule SMILES: CC(=O)C#CC(C)(C)C
Rotational constants A, B, C (GHz): 3.12398, 0.72201, 0.67705
Dipole moment mu (Debye): 3.5664
Isotropic polarizability alpha (Bohr^3): 91.08
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0432
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 1794.3431
Zero-point vibrational energy (Hartree): 0.17793
Internal energy at 0 K (Hartree): -387.097433
Internal energy at 298.15 K (Hartree): -387.086036
Enthalpy at 298.15 K (Hartree): -387.085092
Free energy at 298.15 K (Hartree): -387.136745
Heat capacity at 298.15 K (cal/mol K): 39.958
Atomization energy at 0 K (kcal/mol): -2042.7940536181
Atomization energy at 298.15 K (kcal/mol): -2054.306961241
Atomization enthalpy at 298.15 K (kcal/mol): -2066.161861269
Atomization free energy at 298.15 K (kcal/mol): -1904.836827477