Molecule SMILES: CCC#CC#CC1CO1
Rotational constants A, B, C (GHz): 9.11485, 0.43565, 0.42853
Dipole moment mu (Debye): 2.1411
Isotropic polarizability alpha (Bohr^3): 101.25
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 2529.7523
Zero-point vibrational energy (Hartree): 0.133854
Internal energy at 0 K (Hartree): -384.622583
Internal energy at 298.15 K (Hartree): -384.612758
Enthalpy at 298.15 K (Hartree): -384.611813
Free energy at 298.15 K (Hartree): -384.660314
Heat capacity at 298.15 K (cal/mol K): 33.555
Atomization energy at 0 K (kcal/mol): -1745.5066447961
Atomization energy at 298.15 K (kcal/mol): -1754.4517855911
Atomization enthalpy at 298.15 K (kcal/mol): -1763.93407409
Atomization free energy at 298.15 K (kcal/mol): -1633.2992504701