Molecule SMILES: CC#CC(O)C(C)C#C
Rotational constants A, B, C (GHz): 3.48188, 0.81883, 0.68718
Dipole moment mu (Debye): 2.4645
Isotropic polarizability alpha (Bohr^3): 87.43
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2795
Electronic spatial extent r2 (Bohr^2): 1645.9811
Zero-point vibrational energy (Hartree): 0.154621
Internal energy at 0 K (Hartree): -385.830036
Internal energy at 298.15 K (Hartree): -385.818756
Enthalpy at 298.15 K (Hartree): -385.817812
Free energy at 298.15 K (Hartree): -385.867718
Heat capacity at 298.15 K (cal/mol K): 39.194
Atomization energy at 0 K (kcal/mol): -1875.3426494591
Atomization energy at 298.15 K (kcal/mol): -1885.1518701471
Atomization enthalpy at 298.15 K (kcal/mol): -1895.820778165
Atomization free energy at 298.15 K (kcal/mol): -1749.7335454201