Molecule SMILES: C(C(CN)(C#N)N)N
Rotational constants A, B, C (GHz): 2.69818, 1.63675, 1.30594
Dipole moment mu (Debye): 4.2495
Isotropic polarizability alpha (Bohr^3): 67.85
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.2751
Electronic spatial extent r2 (Bohr^2): 1012.8363
Zero-point vibrational energy (Hartree): 0.155013
Internal energy at 0 K (Hartree): -377.292502
Internal energy at 298.15 K (Hartree): -377.283077
Enthalpy at 298.15 K (Hartree): -377.282133
Free energy at 298.15 K (Hartree): -377.325998
Heat capacity at 298.15 K (cal/mol K): 34.386
Atomization energy at 0 K (kcal/mol): -1610.96620516
Atomization energy at 298.15 K (kcal/mol): -1621.048392263
Atomization enthalpy at 298.15 K (kcal/mol): -1631.124931785
Atomization free energy at 298.15 K (kcal/mol): -1490.881062848