Molecule SMILES: CC(C#N)C(N)C#N
Rotational constants A, B, C (GHz): 3.75052, 1.2971, 1.18067
Dipole moment mu (Debye): 1.6832
Isotropic polarizability alpha (Bohr^3): 65.63
HOMO energy (Hartree): -0.2871
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2913
Electronic spatial extent r2 (Bohr^2): 1028.0844
Zero-point vibrational energy (Hartree): 0.118806
Internal energy at 0 K (Hartree): -358.863873
Internal energy at 298.15 K (Hartree): -358.855122
Enthalpy at 298.15 K (Hartree): -358.854177
Free energy at 298.15 K (Hartree): -358.897202
Heat capacity at 298.15 K (cal/mol K): 30.636
Atomization energy at 0 K (kcal/mol): -1491.287061171
Atomization energy at 298.15 K (kcal/mol): -1499.127158617
Atomization enthalpy at 298.15 K (kcal/mol): -1507.424082615
Atomization free energy at 298.15 K (kcal/mol): -1391.461674433