Molecule SMILES: CC#CC#CCOC
Rotational constants A, B, C (GHz): 18.01944, 0.53148, 0.52132
Dipole moment mu (Debye): 0.9047
Isotropic polarizability alpha (Bohr^3): 90.42
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0125
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 2107.7913
Zero-point vibrational energy (Hartree): 0.127375
Internal energy at 0 K (Hartree): -346.546664
Internal energy at 298.15 K (Hartree): -346.536793
Enthalpy at 298.15 K (Hartree): -346.535849
Free energy at 298.15 K (Hartree): -346.584288
Heat capacity at 298.15 K (cal/mol K): 31.999
Atomization energy at 0 K (kcal/mol): -1601.7148399731
Atomization energy at 298.15 K (kcal/mol): -1609.741935101
Atomization enthalpy at 298.15 K (kcal/mol): -1618.632482613
Atomization free energy at 298.15 K (kcal/mol): -1498.567420589