Molecule SMILES: CN=C(C#N)N1CCC1
Rotational constants A, B, C (GHz): 2.77128, 1.21909, 0.87177
Dipole moment mu (Debye): 3.2298
Isotropic polarizability alpha (Bohr^3): 83.95
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.192
Electronic spatial extent r2 (Bohr^2): 1325.7723
Zero-point vibrational energy (Hartree): 0.147431
Internal energy at 0 K (Hartree): -398.12366
Internal energy at 298.15 K (Hartree): -398.114251
Enthalpy at 298.15 K (Hartree): -398.113307
Free energy at 298.15 K (Hartree): -398.158557
Heat capacity at 298.15 K (cal/mol K): 32.6
Atomization energy at 0 K (kcal/mol): -1750.115070892
Atomization energy at 298.15 K (kcal/mol): -1760.208553157
Atomization enthalpy at 298.15 K (kcal/mol): -1770.28446517
Atomization free energy at 298.15 K (kcal/mol): -1628.775538089