Molecule SMILES: CC#CC1=CCOCC1
Rotational constants A, B, C (GHz): 4.87092, 0.77157, 0.68412
Dipole moment mu (Debye): 1.5308
Isotropic polarizability alpha (Bohr^3): 92.16
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): -0.0094
HOMO-LUMO gap (Hartree): 0.2083
Electronic spatial extent r2 (Bohr^2): 1659.9166
Zero-point vibrational energy (Hartree): 0.159178
Internal energy at 0 K (Hartree): -385.880436
Internal energy at 298.15 K (Hartree): -385.871188
Enthalpy at 298.15 K (Hartree): -385.870244
Free energy at 298.15 K (Hartree): -385.916305
Heat capacity at 298.15 K (cal/mol K): 33.016
Atomization energy at 0 K (kcal/mol): -1906.969103059
Atomization energy at 298.15 K (kcal/mol): -1918.0534220351
Atomization enthalpy at 298.15 K (kcal/mol): -1928.722330053
Atomization free energy at 298.15 K (kcal/mol): -1780.2223252031