Molecule SMILES: CCC#CCO
Rotational constants A, B, C (GHz): 12.55557, 1.27566, 1.25351
Dipole moment mu (Debye): 1.263
Isotropic polarizability alpha (Bohr^3): 58.63
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0372
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 959.5388
Zero-point vibrational energy (Hartree): 0.117895
Internal energy at 0 K (Hartree): -270.39928
Internal energy at 298.15 K (Hartree): -270.39147
Enthalpy at 298.15 K (Hartree): -270.390525
Free energy at 298.15 K (Hartree): -270.432574
Heat capacity at 298.15 K (cal/mol K): 25.564
Atomization energy at 0 K (kcal/mol): -1316.926155413
Atomization energy at 298.15 K (kcal/mol): -1324.4681860841
Atomization enthalpy at 298.15 K (kcal/mol): -1332.173369095
Atomization free energy at 298.15 K (kcal/mol): -1229.315858869