Molecule SMILES: N#CC1N2CC1(C2)C#N
Rotational constants A, B, C (GHz): 2.38991, 1.5772, 1.11663
Dipole moment mu (Debye): 4.0493
Isotropic polarizability alpha (Bohr^3): 71.58
HOMO energy (Hartree): -0.2874
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1053.8829
Zero-point vibrational energy (Hartree): 0.102409
Internal energy at 0 K (Hartree): -395.665741
Internal energy at 298.15 K (Hartree): -395.658453
Enthalpy at 298.15 K (Hartree): -395.657508
Free energy at 298.15 K (Hartree): -395.697784
Heat capacity at 298.15 K (cal/mol K): 27.223
Atomization energy at 0 K (kcal/mol): -1463.452016949
Atomization energy at 298.15 K (kcal/mol): -1471.322234827
Atomization enthalpy at 298.15 K (kcal/mol): -1479.025535311
Atomization free energy at 298.15 K (kcal/mol): -1367.063497004