Molecule SMILES: C#CC#CCOCCO
Rotational constants A, B, C (GHz): 4.79952, 0.51703, 0.47835
Dipole moment mu (Debye): 1.9971
Isotropic polarizability alpha (Bohr^3): 88.27
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 2198.1176
Zero-point vibrational energy (Hartree): 0.132706
Internal energy at 0 K (Hartree): -421.749524
Internal energy at 298.15 K (Hartree): -421.739376
Enthalpy at 298.15 K (Hartree): -421.738432
Free energy at 298.15 K (Hartree): -421.786064
Heat capacity at 298.15 K (cal/mol K): 35.275
Atomization energy at 0 K (kcal/mol): -1688.4874120021
Atomization energy at 298.15 K (kcal/mol): -1697.229239881
Atomization enthalpy at 298.15 K (kcal/mol): -1706.712155889
Atomization free energy at 298.15 K (kcal/mol): -1575.276630785