Molecule SMILES: CC1(CCO)CC1C#C
Rotational constants A, B, C (GHz): 4.33945, 0.74668, 0.71716
Dipole moment mu (Debye): 1.8338
Isotropic polarizability alpha (Bohr^3): 86.71
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0479
HOMO-LUMO gap (Hartree): 0.2867
Electronic spatial extent r2 (Bohr^2): 1627.5264
Zero-point vibrational energy (Hartree): 0.179591
Internal energy at 0 K (Hartree): -387.043745
Internal energy at 298.15 K (Hartree): -387.033255
Enthalpy at 298.15 K (Hartree): -387.032311
Free energy at 298.15 K (Hartree): -387.07926
Heat capacity at 298.15 K (cal/mol K): 38.644
Atomization energy at 0 K (kcal/mol): -2009.1043504261
Atomization energy at 298.15 K (kcal/mol): -2021.1864087121
Atomization enthalpy at 298.15 K (kcal/mol): -2033.04130874
Atomization free energy at 298.15 K (kcal/mol): -1868.764472612