Molecule SMILES: C(CNCC#N)C#N
Rotational constants A, B, C (GHz): 14.2027, 0.63067, 0.61182
Dipole moment mu (Debye): 0.9415
Isotropic polarizability alpha (Bohr^3): 67.38
HOMO energy (Hartree): -0.2703
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 1665.1872
Zero-point vibrational energy (Hartree): 0.118981
Internal energy at 0 K (Hartree): -358.855809
Internal energy at 298.15 K (Hartree): -358.847121
Enthalpy at 298.15 K (Hartree): -358.846176
Free energy at 298.15 K (Hartree): -358.890181
Heat capacity at 298.15 K (cal/mol K): 29.015
Atomization energy at 0 K (kcal/mol): -1486.226828595
Atomization energy at 298.15 K (kcal/mol): -1494.106459108
Atomization enthalpy at 298.15 K (kcal/mol): -1502.403383106
Atomization free energy at 298.15 K (kcal/mol): -1387.055933744