Molecule SMILES: NC(C#N)C(N)C1CN1
Rotational constants A, B, C (GHz): 3.01692, 0.93818, 0.91607
Dipole moment mu (Debye): 1.8547
Isotropic polarizability alpha (Bohr^3): 76.27
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 1364.8808
Zero-point vibrational energy (Hartree): 0.160469
Internal energy at 0 K (Hartree): -415.352336
Internal energy at 298.15 K (Hartree): -415.342548
Enthalpy at 298.15 K (Hartree): -415.341603
Free energy at 298.15 K (Hartree): -415.387545
Heat capacity at 298.15 K (cal/mol K): 35.482
Atomization energy at 0 K (kcal/mol): -1744.664527718
Atomization energy at 298.15 K (kcal/mol): -1755.408109307
Atomization enthalpy at 298.15 K (kcal/mol): -1766.076389816
Atomization free energy at 298.15 K (kcal/mol): -1616.527189918