Molecule SMILES: CC#CC1COCCO1
Rotational constants A, B, C (GHz): 4.47912, 0.81176, 0.72062
Dipole moment mu (Debye): 0.6179
Isotropic polarizability alpha (Bohr^3): 81.96
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0385
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 1596.8819
Zero-point vibrational energy (Hartree): 0.159002
Internal energy at 0 K (Hartree): -422.995278
Internal energy at 298.15 K (Hartree): -422.986096
Enthalpy at 298.15 K (Hartree): -422.985152
Free energy at 298.15 K (Hartree): -423.031338
Heat capacity at 298.15 K (cal/mol K): 32.838
Atomization energy at 0 K (kcal/mol): -1842.3576388741
Atomization energy at 298.15 K (kcal/mol): -1853.482745935
Atomization enthalpy at 298.15 K (kcal/mol): -1864.1516539531
Atomization free energy at 298.15 K (kcal/mol): -1715.4746915651