Molecule SMILES: CN(CC#N)CC#N
Rotational constants A, B, C (GHz): 6.1969, 0.96062, 0.90874
Dipole moment mu (Debye): 4.0353
Isotropic polarizability alpha (Bohr^3): 66.7
HOMO energy (Hartree): -0.2648
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 1215.8214
Zero-point vibrational energy (Hartree): 0.117999
Internal energy at 0 K (Hartree): -358.845034
Internal energy at 298.15 K (Hartree): -358.836471
Enthalpy at 298.15 K (Hartree): -358.835527
Free energy at 298.15 K (Hartree): -358.878637
Heat capacity at 298.15 K (cal/mol K): 29.373
Atomization energy at 0 K (kcal/mol): -1479.46541912
Atomization energy at 298.15 K (kcal/mol): -1487.423488258
Atomization enthalpy at 298.15 K (kcal/mol): -1495.721039765
Atomization free energy at 298.15 K (kcal/mol): -1379.811969848