Molecule SMILES: CCC(C)C#CCO
Rotational constants A, B, C (GHz): 4.98809, 0.7415, 0.6855
Dipole moment mu (Debye): 1.2431
Isotropic polarizability alpha (Bohr^3): 81.37
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0363
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 1694.7702
Zero-point vibrational energy (Hartree): 0.17434
Internal energy at 0 K (Hartree): -348.976042
Internal energy at 298.15 K (Hartree): -348.965525
Enthalpy at 298.15 K (Hartree): -348.964581
Free energy at 298.15 K (Hartree): -349.014006
Heat capacity at 298.15 K (cal/mol K): 35.959
Atomization energy at 0 K (kcal/mol): -1870.4681595471
Atomization energy at 298.15 K (kcal/mol): -1881.6440948371
Atomization enthalpy at 298.15 K (kcal/mol): -1892.906626369
Atomization free energy at 298.15 K (kcal/mol): -1740.7921696791