Molecule SMILES: C#CC(C=O)(C#C)C#C
Rotational constants A, B, C (GHz): 1.63703, 1.51752, 1.36738
Dipole moment mu (Debye): 2.0529
Isotropic polarizability alpha (Bohr^3): 76.97
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): -0.0454
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 1089.7044
Zero-point vibrational energy (Hartree): 0.082844
Internal energy at 0 K (Hartree): -382.168481
Internal energy at 298.15 K (Hartree): -382.158792
Enthalpy at 298.15 K (Hartree): -382.157848
Free energy at 298.15 K (Hartree): -382.203081
Heat capacity at 298.15 K (cal/mol K): 34.433
Atomization energy at 0 K (kcal/mol): -1461.238792706
Atomization energy at 298.15 K (kcal/mol): -1466.7150637491
Atomization enthalpy at 298.15 K (kcal/mol): -1473.825995737
Atomization free energy at 298.15 K (kcal/mol): -1373.8085912451