Molecule SMILES: CNCC(C#N)(C#N)N
Rotational constants A, B, C (GHz): 2.21397, 1.14041, 0.95214
Dipole moment mu (Debye): 4.6477
Isotropic polarizability alpha (Bohr^3): 74.83
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 1314.0416
Zero-point vibrational energy (Hartree): 0.135235
Internal energy at 0 K (Hartree): -414.180555
Internal energy at 298.15 K (Hartree): -414.170504
Enthalpy at 298.15 K (Hartree): -414.169559
Free energy at 298.15 K (Hartree): -414.215664
Heat capacity at 298.15 K (cal/mol K): 35.246
Atomization energy at 0 K (kcal/mol): -1637.213024103
Atomization energy at 298.15 K (kcal/mol): -1646.014465337
Atomization enthalpy at 298.15 K (kcal/mol): -1655.496753836
Atomization free energy at 298.15 K (kcal/mol): -1522.383897175