Molecule SMILES: C#CCOCCO
Rotational constants A, B, C (GHz): 7.09617, 1.15184, 1.03803
Dipole moment mu (Debye): 2.0413
Isotropic polarizability alpha (Bohr^3): 60.22
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2895
Electronic spatial extent r2 (Bohr^2): 1088.4766
Zero-point vibrational energy (Hartree): 0.122645
Internal energy at 0 K (Hartree): -345.597175
Internal energy at 298.15 K (Hartree): -345.588972
Enthalpy at 298.15 K (Hartree): -345.588028
Free energy at 298.15 K (Hartree): -345.630283
Heat capacity at 298.15 K (cal/mol K): 28.265
Atomization energy at 0 K (kcal/mol): -1400.583145257
Atomization energy at 298.15 K (kcal/mol): -1408.767117635
Atomization enthalpy at 298.15 K (kcal/mol): -1417.065296651
Atomization free energy at 298.15 K (kcal/mol): -1303.472989962