Molecule SMILES: NC(CNCC#N)C#N
Rotational constants A, B, C (GHz): 5.44032, 0.60171, 0.56016
Dipole moment mu (Debye): 1.8458
Isotropic polarizability alpha (Bohr^3): 74.69
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): 0.0009
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 1847.9866
Zero-point vibrational energy (Hartree): 0.136257
Internal energy at 0 K (Hartree): -414.186233
Internal energy at 298.15 K (Hartree): -414.176364
Enthalpy at 298.15 K (Hartree): -414.17542
Free energy at 298.15 K (Hartree): -414.222207
Heat capacity at 298.15 K (cal/mol K): 33.97
Atomization energy at 0 K (kcal/mol): -1640.776020205
Atomization energy at 298.15 K (kcal/mol): -1649.691668077
Atomization enthalpy at 298.15 K (kcal/mol): -1659.174584085
Atomization free energy at 298.15 K (kcal/mol): -1526.489688562