Molecule SMILES: CC#CC1(CO1)C#C
Rotational constants A, B, C (GHz): 3.37789, 1.29256, 1.00251
Dipole moment mu (Debye): 2.0675
Isotropic polarizability alpha (Bohr^3): 74.06
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 1161.4922
Zero-point vibrational energy (Hartree): 0.103316
Internal energy at 0 K (Hartree): -345.314455
Internal energy at 298.15 K (Hartree): -345.305682
Enthalpy at 298.15 K (Hartree): -345.304738
Free energy at 298.15 K (Hartree): -345.349207
Heat capacity at 298.15 K (cal/mol K): 30.347
Atomization energy at 0 K (kcal/mol): -1456.3442225061
Atomization energy at 298.15 K (kcal/mol): -1463.2832170281
Atomization enthalpy at 298.15 K (kcal/mol): -1470.98777253
Atomization free energy at 298.15 K (kcal/mol): -1364.765559046