Molecule SMILES: CC(N)C(N)(C#N)C#N
Rotational constants A, B, C (GHz): 1.7765, 1.71861, 1.13145
Dipole moment mu (Debye): 5.6064
Isotropic polarizability alpha (Bohr^3): 72.83
HOMO energy (Hartree): -0.2744
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 1133.1125
Zero-point vibrational energy (Hartree): 0.135252
Internal energy at 0 K (Hartree): -414.190837
Internal energy at 298.15 K (Hartree): -414.180879
Enthalpy at 298.15 K (Hartree): -414.179935
Free energy at 298.15 K (Hartree): -414.225126
Heat capacity at 298.15 K (cal/mol K): 36.221
Atomization energy at 0 K (kcal/mol): -1643.665071641
Atomization energy at 298.15 K (kcal/mol): -1652.524871212
Atomization enthalpy at 298.15 K (kcal/mol): -1662.00778722
Atomization free energy at 298.15 K (kcal/mol): -1528.321387333