Molecule SMILES: CC(C)(C)CC(=O)C#C
Rotational constants A, B, C (GHz): 3.04046, 0.92888, 0.84929
Dipole moment mu (Debye): 2.5779
Isotropic polarizability alpha (Bohr^3): 86.38
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): -0.0569
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 1469.2039
Zero-point vibrational energy (Hartree): 0.177886
Internal energy at 0 K (Hartree): -387.082254
Internal energy at 298.15 K (Hartree): -387.07151
Enthalpy at 298.15 K (Hartree): -387.070565
Free energy at 298.15 K (Hartree): -387.1179
Heat capacity at 298.15 K (cal/mol K): 39.734
Atomization energy at 0 K (kcal/mol): -2033.269094507
Atomization energy at 298.15 K (kcal/mol): -2045.1917655071
Atomization enthalpy at 298.15 K (kcal/mol): -2057.046038026
Atomization free energy at 298.15 K (kcal/mol): -1893.0114203721