Molecule SMILES: CC1(NCC1N)C#N
Rotational constants A, B, C (GHz): 3.02543, 1.74102, 1.53297
Dipole moment mu (Debye): 3.8128
Isotropic polarizability alpha (Bohr^3): 68.82
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2748
Electronic spatial extent r2 (Bohr^2): 911.9977
Zero-point vibrational energy (Hartree): 0.142848
Internal energy at 0 K (Hartree): -360.028316
Internal energy at 298.15 K (Hartree): -360.019904
Enthalpy at 298.15 K (Hartree): -360.01896
Free energy at 298.15 K (Hartree): -360.060909
Heat capacity at 298.15 K (cal/mol K): 30.996
Atomization energy at 0 K (kcal/mol): -1594.133903744
Atomization energy at 298.15 K (kcal/mol): -1603.963832229
Atomization enthalpy at 298.15 K (kcal/mol): -1613.447375746
Atomization free energy at 298.15 K (kcal/mol): -1480.47570861