Molecule SMILES: C#CCOCC#N
Rotational constants A, B, C (GHz): 11.74047, 1.06098, 0.98506
Dipole moment mu (Debye): 4.44
Isotropic polarizability alpha (Bohr^3): 58.01
HOMO energy (Hartree): -0.2789
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 1078.9803
Zero-point vibrational energy (Hartree): 0.087595
Internal energy at 0 K (Hartree): -323.328581
Internal energy at 298.15 K (Hartree): -323.320942
Enthalpy at 298.15 K (Hartree): -323.319998
Free energy at 298.15 K (Hartree): -323.361001
Heat capacity at 298.15 K (cal/mol K): 25.362
Atomization energy at 0 K (kcal/mol): -1220.452294244
Atomization energy at 298.15 K (kcal/mol): -1226.324523466
Atomization enthalpy at 298.15 K (kcal/mol): -1232.843714467
Atomization free energy at 298.15 K (kcal/mol): -1142.914772168