Molecule SMILES: C#CC#CCO
Rotational constants A, B, C (GHz): 28.31357, 1.31903, 1.27032
Dipole moment mu (Debye): 1.9151
Isotropic polarizability alpha (Bohr^3): 59.6
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 858.0993
Zero-point vibrational energy (Hartree): 0.070848
Internal energy at 0 K (Hartree): -267.963366
Internal energy at 298.15 K (Hartree): -267.956622
Enthalpy at 298.15 K (Hartree): -267.955678
Free energy at 298.15 K (Hartree): -267.993506
Heat capacity at 298.15 K (cal/mol K): 22.78
Atomization energy at 0 K (kcal/mol): -1044.071437015
Atomization energy at 298.15 K (kcal/mol): -1048.728181304
Atomization enthalpy at 298.15 K (kcal/mol): -1054.062007804
Atomization free energy at 298.15 K (kcal/mol): -981.223900629