Molecule SMILES: C(C#N)N(CC#N)C=N
Rotational constants A, B, C (GHz): 1.71029, 1.40743, 0.8777
Dipole moment mu (Debye): 3.7067
Isotropic polarizability alpha (Bohr^3): 72.89
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 1288.5784
Zero-point vibrational energy (Hartree): 0.112378
Internal energy at 0 K (Hartree): -413.000835
Internal energy at 298.15 K (Hartree): -412.991596
Enthalpy at 298.15 K (Hartree): -412.990652
Free energy at 298.15 K (Hartree): -413.036584
Heat capacity at 298.15 K (cal/mol K): 31.323
Atomization energy at 0 K (kcal/mol): -1524.779726537
Atomization energy at 298.15 K (kcal/mol): -1532.313599591
Atomization enthalpy at 298.15 K (kcal/mol): -1540.610523589
Atomization free energy at 298.15 K (kcal/mol): -1423.723167141