Molecule SMILES: NC12CC1(NCC2)C#N
Rotational constants A, B, C (GHz): 2.51637, 1.62274, 1.21837
Dipole moment mu (Debye): 3.9709
Isotropic polarizability alpha (Bohr^3): 76.4
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1056.7794
Zero-point vibrational energy (Hartree): 0.149756
Internal energy at 0 K (Hartree): -398.120996
Internal energy at 298.15 K (Hartree): -398.112632
Enthalpy at 298.15 K (Hartree): -398.111687
Free energy at 298.15 K (Hartree): -398.153736
Heat capacity at 298.15 K (cal/mol K): 32.203
Atomization energy at 0 K (kcal/mol): -1748.443386916
Atomization energy at 298.15 K (kcal/mol): -1759.1926160861
Atomization enthalpy at 298.15 K (kcal/mol): -1769.26790059
Atomization free energy at 298.15 K (kcal/mol): -1625.7503172