Molecule SMILES: CC(O)C#CC(C)C#C
Rotational constants A, B, C (GHz): 2.81352, 0.72068, 0.64256
Dipole moment mu (Debye): 1.2247
Isotropic polarizability alpha (Bohr^3): 86.74
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2852
Electronic spatial extent r2 (Bohr^2): 1810.4203
Zero-point vibrational energy (Hartree): 0.155186
Internal energy at 0 K (Hartree): -385.825729
Internal energy at 298.15 K (Hartree): -385.814736
Enthalpy at 298.15 K (Hartree): -385.813792
Free energy at 298.15 K (Hartree): -385.863724
Heat capacity at 298.15 K (cal/mol K): 38.845
Atomization energy at 0 K (kcal/mol): -1872.6399681961
Atomization energy at 298.15 K (kcal/mol): -1882.629283967
Atomization enthalpy at 298.15 K (kcal/mol): -1893.298191985
Atomization free energy at 298.15 K (kcal/mol): -1747.227274474