Molecule SMILES: CC(C)(CCOC)C#C
Rotational constants A, B, C (GHz): 3.16641, 0.73914, 0.69729
Dipole moment mu (Debye): 1.4581
Isotropic polarizability alpha (Bohr^3): 89.26
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.0592
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 1753.8891
Zero-point vibrational energy (Hartree): 0.201694
Internal energy at 0 K (Hartree): -388.25057
Internal energy at 298.15 K (Hartree): -388.239095
Enthalpy at 298.15 K (Hartree): -388.238151
Free energy at 298.15 K (Hartree): -388.28745
Heat capacity at 298.15 K (cal/mol K): 41.363
Atomization energy at 0 K (kcal/mol): -2138.546279437
Atomization energy at 298.15 K (kcal/mol): -2151.7873468461
Atomization enthalpy at 298.15 K (kcal/mol): -2164.828238884
Atomization free energy at 298.15 K (kcal/mol): -1985.691989636