Molecule SMILES: CC(O)(CC#C)C#C
Rotational constants A, B, C (GHz): 4.09735, 1.27413, 1.20926
Dipole moment mu (Debye): 1.3511
Isotropic polarizability alpha (Bohr^3): 72.54
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2872
Electronic spatial extent r2 (Bohr^2): 1044.1436
Zero-point vibrational energy (Hartree): 0.125707
Internal energy at 0 K (Hartree): -346.533671
Internal energy at 298.15 K (Hartree): -346.524312
Enthalpy at 298.15 K (Hartree): -346.523368
Free energy at 298.15 K (Hartree): -346.567076
Heat capacity at 298.15 K (cal/mol K): 34.551
Atomization energy at 0 K (kcal/mol): -1593.5616155361
Atomization energy at 298.15 K (kcal/mol): -1601.909995272
Atomization enthalpy at 298.15 K (kcal/mol): -1610.800542784
Atomization free energy at 298.15 K (kcal/mol): -1487.766735681