Molecule SMILES: CCC(C)C(=O)C#CC
Rotational constants A, B, C (GHz): 3.32737, 0.73722, 0.65921
Dipole moment mu (Debye): 3.3441
Isotropic polarizability alpha (Bohr^3): 90.22
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0439
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 1809.8506
Zero-point vibrational energy (Hartree): 0.17862
Internal energy at 0 K (Hartree): -387.095367
Internal energy at 298.15 K (Hartree): -387.083849
Enthalpy at 298.15 K (Hartree): -387.082905
Free energy at 298.15 K (Hartree): -387.134657
Heat capacity at 298.15 K (cal/mol K): 39.016
Atomization energy at 0 K (kcal/mol): -2041.4976200241
Atomization energy at 298.15 K (kcal/mol): -2052.9345990581
Atomization enthalpy at 298.15 K (kcal/mol): -2064.789499086
Atomization free energy at 298.15 K (kcal/mol): -1903.5265886851