Molecule SMILES: CN1CC(N)(C#N)C1=N
Rotational constants A, B, C (GHz): 2.52864, 1.24445, 1.19382
Dipole moment mu (Debye): 5.771
Isotropic polarizability alpha (Bohr^3): 76.44
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.243
Electronic spatial extent r2 (Bohr^2): 1154.335
Zero-point vibrational energy (Hartree): 0.135615
Internal energy at 0 K (Hartree): -414.180143
Internal energy at 298.15 K (Hartree): -414.170516
Enthalpy at 298.15 K (Hartree): -414.169572
Free energy at 298.15 K (Hartree): -414.214933
Heat capacity at 298.15 K (cal/mol K): 33.717
Atomization energy at 0 K (kcal/mol): -1636.954490395
Atomization energy at 298.15 K (kcal/mol): -1646.0219954451
Atomization enthalpy at 298.15 K (kcal/mol): -1655.504911453
Atomization free energy at 298.15 K (kcal/mol): -1521.925188096