Molecule SMILES: CCC#CCOCC#C
Rotational constants A, B, C (GHz): 7.18345, 0.45393, 0.43185
Dipole moment mu (Debye): 1.3171
Isotropic polarizability alpha (Bohr^3): 89.77
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 2501.6639
Zero-point vibrational energy (Hartree): 0.155073
Internal energy at 0 K (Hartree): -385.812103
Internal energy at 298.15 K (Hartree): -385.801091
Enthalpy at 298.15 K (Hartree): -385.800147
Free energy at 298.15 K (Hartree): -385.85161
Heat capacity at 298.15 K (cal/mol K): 37.161
Atomization energy at 0 K (kcal/mol): -1864.089530562
Atomization energy at 298.15 K (kcal/mol): -1874.0669236621
Atomization enthalpy at 298.15 K (kcal/mol): -1884.73583168
Atomization free energy at 298.15 K (kcal/mol): -1739.6256304481