Molecule SMILES: NC(CCC#N)C#N
Rotational constants A, B, C (GHz): 4.83933, 0.90501, 0.79368
Dipole moment mu (Debye): 3.8691
Isotropic polarizability alpha (Bohr^3): 66.45
HOMO energy (Hartree): -0.281
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2841
Electronic spatial extent r2 (Bohr^2): 1335.8266
Zero-point vibrational energy (Hartree): 0.119011
Internal energy at 0 K (Hartree): -358.861579
Internal energy at 298.15 K (Hartree): -358.852895
Enthalpy at 298.15 K (Hartree): -358.851951
Free energy at 298.15 K (Hartree): -358.895453
Heat capacity at 298.15 K (cal/mol K): 30.057
Atomization energy at 0 K (kcal/mol): -1489.847555525
Atomization energy at 298.15 K (kcal/mol): -1497.729696074
Atomization enthalpy at 298.15 K (kcal/mol): -1506.027247581
Atomization free energy at 298.15 K (kcal/mol): -1390.364161192