Molecule SMILES: CN1CCNCC1C#N
Rotational constants A, B, C (GHz): 2.55913, 1.41681, 0.96944
Dipole moment mu (Debye): 4.2315
Isotropic polarizability alpha (Bohr^3): 80.69
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 1220.4778
Zero-point vibrational energy (Hartree): 0.173487
Internal energy at 0 K (Hartree): -399.330603
Internal energy at 298.15 K (Hartree): -399.322048
Enthalpy at 298.15 K (Hartree): -399.321104
Free energy at 298.15 K (Hartree): -399.363572
Heat capacity at 298.15 K (cal/mol K): 32.812
Atomization energy at 0 K (kcal/mol): -1879.631045965
Atomization energy at 298.15 K (kcal/mol): -1892.037526404
Atomization enthalpy at 298.15 K (kcal/mol): -1903.299430427
Atomization free energy at 298.15 K (kcal/mol): -1743.710714038