Molecule SMILES: CCC1(NCC1N)C#N
Rotational constants A, B, C (GHz): 2.02711, 1.45404, 1.15547
Dipole moment mu (Debye): 3.7872
Isotropic polarizability alpha (Bohr^3): 79.66
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 1193.1774
Zero-point vibrational energy (Hartree): 0.17147
Internal energy at 0 K (Hartree): -399.316791
Internal energy at 298.15 K (Hartree): -399.30708
Enthalpy at 298.15 K (Hartree): -399.306136
Free energy at 298.15 K (Hartree): -399.351323
Heat capacity at 298.15 K (cal/mol K): 35.811
Atomization energy at 0 K (kcal/mol): -1870.9638916571
Atomization energy at 298.15 K (kcal/mol): -1882.644971692
Atomization enthalpy at 298.15 K (kcal/mol): -1893.906875715
Atomization free energy at 298.15 K (kcal/mol): -1736.024356297