Molecule SMILES: NC(C#N)C1=CN=CN1
Rotational constants A, B, C (GHz): 3.42459, 1.20956, 0.9229
Dipole moment mu (Debye): 5.2518
Isotropic polarizability alpha (Bohr^3): 71.41
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 1188.4163
Zero-point vibrational energy (Hartree): 0.115759
Internal energy at 0 K (Hartree): -413.027572
Internal energy at 298.15 K (Hartree): -413.019611
Enthalpy at 298.15 K (Hartree): -413.018667
Free energy at 298.15 K (Hartree): -413.060716
Heat capacity at 298.15 K (cal/mol K): 29.049
Atomization energy at 0 K (kcal/mol): -1541.55743467
Atomization energy at 298.15 K (kcal/mol): -1549.893264226
Atomization enthalpy at 298.15 K (kcal/mol): -1558.190188224
Atomization free energy at 298.15 K (kcal/mol): -1438.866214329