Molecule SMILES: CC(O)C(CC#C)C#C
Rotational constants A, B, C (GHz): 2.18626, 1.15522, 0.91095
Dipole moment mu (Debye): 1.4587
Isotropic polarizability alpha (Bohr^3): 83.48
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.2923
Electronic spatial extent r2 (Bohr^2): 1352.1002
Zero-point vibrational energy (Hartree): 0.155177
Internal energy at 0 K (Hartree): -385.825731
Internal energy at 298.15 K (Hartree): -385.815283
Enthalpy at 298.15 K (Hartree): -385.814339
Free energy at 298.15 K (Hartree): -385.861047
Heat capacity at 298.15 K (cal/mol K): 38.593
Atomization energy at 0 K (kcal/mol): -1872.6412232141
Atomization energy at 298.15 K (kcal/mol): -1882.97253139
Atomization enthalpy at 298.15 K (kcal/mol): -1893.641439408
Atomization free energy at 298.15 K (kcal/mol): -1745.547432881