Molecule SMILES: CN1CC(N=C1N)C#N
Rotational constants A, B, C (GHz): 3.26101, 1.15938, 0.93902
Dipole moment mu (Debye): 6.5682
Isotropic polarizability alpha (Bohr^3): 75.4
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 1238.9436
Zero-point vibrational energy (Hartree): 0.137713
Internal energy at 0 K (Hartree): -414.215991
Internal energy at 298.15 K (Hartree): -414.207178
Enthalpy at 298.15 K (Hartree): -414.206234
Free energy at 298.15 K (Hartree): -414.249884
Heat capacity at 298.15 K (cal/mol K): 31.947
Atomization energy at 0 K (kcal/mol): -1659.449433027
Atomization energy at 298.15 K (kcal/mol): -1669.027730403
Atomization enthalpy at 298.15 K (kcal/mol): -1678.510646411
Atomization free energy at 298.15 K (kcal/mol): -1543.857255155