Molecule SMILES: OCC(OCC#N)C#C
Rotational constants A, B, C (GHz): 2.49158, 1.04249, 0.86386
Dipole moment mu (Debye): 2.265
Isotropic polarizability alpha (Bohr^3): 71.16
HOMO energy (Hartree): -0.2756
LUMO energy (Hartree): -0.0051
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 1343.4664
Zero-point vibrational energy (Hartree): 0.121396
Internal energy at 0 K (Hartree): -437.837182
Internal energy at 298.15 K (Hartree): -437.827398
Enthalpy at 298.15 K (Hartree): -437.826454
Free energy at 298.15 K (Hartree): -437.872895
Heat capacity at 298.15 K (cal/mol K): 34.095
Atomization energy at 0 K (kcal/mol): -1594.8894245801
Atomization energy at 298.15 K (kcal/mol): -1602.970485482
Atomization enthalpy at 298.15 K (kcal/mol): -1611.860405485
Atomization free energy at 298.15 K (kcal/mol): -1487.537067387