Molecule SMILES: C(#N)C(C#N)(C#N)N
Rotational constants A, B, C (GHz): 2.16459, 2.13311, 1.52373
Dipole moment mu (Debye): 3.4886
Isotropic polarizability alpha (Bohr^3): 56.46
HOMO energy (Hartree): -0.3279
LUMO energy (Hartree): -0.0634
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 844.7648
Zero-point vibrational energy (Hartree): 0.059576
Internal energy at 0 K (Hartree): -372.492707
Internal energy at 298.15 K (Hartree): -372.484819
Enthalpy at 298.15 K (Hartree): -372.483875
Free energy at 298.15 K (Hartree): -372.524976
Heat capacity at 298.15 K (cal/mol K): 26.862
Atomization energy at 0 K (kcal/mol): -1110.458124161
Atomization energy at 298.15 K (kcal/mol): -1114.396370645
Atomization enthalpy at 298.15 K (kcal/mol): -1119.728942127
Atomization free energy at 298.15 K (kcal/mol): -1043.086875394