Molecule SMILES: CCCC(O)(C=O)C#C
Rotational constants A, B, C (GHz): 2.23097, 1.07101, 0.94381
Dipole moment mu (Debye): 2.7441
Isotropic polarizability alpha (Bohr^3): 78.88
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.04
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1378.4582
Zero-point vibrational energy (Hartree): 0.153967
Internal energy at 0 K (Hartree): -422.998159
Internal energy at 298.15 K (Hartree): -422.987242
Enthalpy at 298.15 K (Hartree): -422.986298
Free energy at 298.15 K (Hartree): -423.03444
Heat capacity at 298.15 K (cal/mol K): 38.498
Atomization energy at 0 K (kcal/mol): -1844.1654923031
Atomization energy at 298.15 K (kcal/mol): -1854.201871249
Atomization enthalpy at 298.15 K (kcal/mol): -1864.870779267
Atomization free energy at 298.15 K (kcal/mol): -1717.421224483