Molecule SMILES: CC#CC#CCCOC
Rotational constants A, B, C (GHz): 9.21058, 0.39007, 0.37776
Dipole moment mu (Debye): 1.2307
Isotropic polarizability alpha (Bohr^3): 101.71
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): -0.0016
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 2850.8745
Zero-point vibrational energy (Hartree): 0.15615
Internal energy at 0 K (Hartree): -385.841802
Internal energy at 298.15 K (Hartree): -385.830631
Enthalpy at 298.15 K (Hartree): -385.829687
Free energy at 298.15 K (Hartree): -385.88161
Heat capacity at 298.15 K (cal/mol K): 36.783
Atomization energy at 0 K (kcal/mol): -1882.725920353
Atomization energy at 298.15 K (kcal/mol): -1892.603539522
Atomization enthalpy at 298.15 K (kcal/mol): -1903.27244754
Atomization free energy at 298.15 K (kcal/mol): -1758.4509004481