Molecule SMILES: CCCC(OCC)C#C
Rotational constants A, B, C (GHz): 1.78164, 0.98378, 0.66675
Dipole moment mu (Debye): 0.745
Isotropic polarizability alpha (Bohr^3): 89.7
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.041
HOMO-LUMO gap (Hartree): 0.3012
Electronic spatial extent r2 (Bohr^2): 1777.0172
Zero-point vibrational energy (Hartree): 0.201978
Internal energy at 0 K (Hartree): -388.259213
Internal energy at 298.15 K (Hartree): -388.247752
Enthalpy at 298.15 K (Hartree): -388.246808
Free energy at 298.15 K (Hartree): -388.296756
Heat capacity at 298.15 K (cal/mol K): 40.531
Atomization energy at 0 K (kcal/mol): -2143.969839724
Atomization energy at 298.15 K (kcal/mol): -2157.219692259
Atomization enthalpy at 298.15 K (kcal/mol): -2170.260584297
Atomization free energy at 298.15 K (kcal/mol): -1991.5315883901