Molecule SMILES: CC(C#C)C(=O)C#C
Rotational constants A, B, C (GHz): 2.59169, 1.85341, 1.19675
Dipole moment mu (Debye): 2.4321
Isotropic polarizability alpha (Bohr^3): 70.12
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): -0.0639
HOMO-LUMO gap (Hartree): 0.1949
Electronic spatial extent r2 (Bohr^2): 988.8969
Zero-point vibrational energy (Hartree): 0.102875
Internal energy at 0 K (Hartree): -345.346996
Internal energy at 298.15 K (Hartree): -345.338099
Enthalpy at 298.15 K (Hartree): -345.337154
Free energy at 298.15 K (Hartree): -345.380864
Heat capacity at 298.15 K (cal/mol K): 31.358
Atomization energy at 0 K (kcal/mol): -1476.763992875
Atomization energy at 298.15 K (kcal/mol): -1483.6251762811
Atomization enthalpy at 298.15 K (kcal/mol): -1491.329104274
Atomization free energy at 298.15 K (kcal/mol): -1384.630611459