Molecule SMILES: OC(C#N)C#CCC#N
Rotational constants A, B, C (GHz): 4.15143, 0.63028, 0.57613
Dipole moment mu (Debye): 2.3695
Isotropic polarizability alpha (Bohr^3): 71.46
HOMO energy (Hartree): -0.3051
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 1790.3739
Zero-point vibrational energy (Hartree): 0.087369
Internal energy at 0 K (Hartree): -415.582069
Internal energy at 298.15 K (Hartree): -415.572629
Enthalpy at 298.15 K (Hartree): -415.571685
Free energy at 298.15 K (Hartree): -415.619093
Heat capacity at 298.15 K (cal/mol K): 31.449
Atomization energy at 0 K (kcal/mol): -1423.218022396
Atomization energy at 298.15 K (kcal/mol): -1428.849288162
Atomization enthalpy at 298.15 K (kcal/mol): -1435.96022015
Atomization free energy at 298.15 K (kcal/mol): -1336.6926889131