Molecule SMILES: C#CC#CCC1CO1
Rotational constants A, B, C (GHz): 8.97583, 0.75435, 0.71572
Dipole moment mu (Debye): 2.233
Isotropic polarizability alpha (Bohr^3): 79.8
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0145
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1498.7277
Zero-point vibrational energy (Hartree): 0.104927
Internal energy at 0 K (Hartree): -345.323302
Internal energy at 298.15 K (Hartree): -345.31516
Enthalpy at 298.15 K (Hartree): -345.314215
Free energy at 298.15 K (Hartree): -345.356583
Heat capacity at 298.15 K (cal/mol K): 28.879
Atomization energy at 0 K (kcal/mol): -1461.8957946291
Atomization energy at 298.15 K (kcal/mol): -1469.2307473301
Atomization enthalpy at 298.15 K (kcal/mol): -1476.934675323
Atomization free energy at 298.15 K (kcal/mol): -1369.3940654301