Molecule SMILES: CCC(C#C)C(O)C#C
Rotational constants A, B, C (GHz): 2.15137, 1.17312, 0.89603
Dipole moment mu (Debye): 1.6837
Isotropic polarizability alpha (Bohr^3): 83.52
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2834
Electronic spatial extent r2 (Bohr^2): 1364.7694
Zero-point vibrational energy (Hartree): 0.154953
Internal energy at 0 K (Hartree): -385.817784
Internal energy at 298.15 K (Hartree): -385.807095
Enthalpy at 298.15 K (Hartree): -385.806151
Free energy at 298.15 K (Hartree): -385.853462
Heat capacity at 298.15 K (cal/mol K): 38.828
Atomization energy at 0 K (kcal/mol): -1867.6544091911
Atomization energy at 298.15 K (kcal/mol): -1877.8344876981
Atomization enthalpy at 298.15 K (kcal/mol): -1888.503395716
Atomization free energy at 298.15 K (kcal/mol): -1740.7877771161