Molecule SMILES: CCC#CC(O)C#C
Rotational constants A, B, C (GHz): 3.54832, 0.94882, 0.80287
Dipole moment mu (Debye): 2.0378
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 1430.9379
Zero-point vibrational energy (Hartree): 0.127212
Internal energy at 0 K (Hartree): -346.533305
Internal energy at 298.15 K (Hartree): -346.523681
Enthalpy at 298.15 K (Hartree): -346.522736
Free energy at 298.15 K (Hartree): -346.569417
Heat capacity at 298.15 K (cal/mol K): 33.235
Atomization energy at 0 K (kcal/mol): -1593.331947242
Atomization energy at 298.15 K (kcal/mol): -1601.5140370931
Atomization enthalpy at 298.15 K (kcal/mol): -1610.403957096
Atomization free energy at 298.15 K (kcal/mol): -1489.23573425