Molecule SMILES: N#CC1CCC(N1)C#N
Rotational constants A, B, C (GHz): 4.07181, 1.00479, 0.94293
Dipole moment mu (Debye): 1.9794
Isotropic polarizability alpha (Bohr^3): 72.91
HOMO energy (Hartree): -0.2729
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 1230.0601
Zero-point vibrational energy (Hartree): 0.126558
Internal energy at 0 K (Hartree): -396.955959
Internal energy at 298.15 K (Hartree): -396.947707
Enthalpy at 298.15 K (Hartree): -396.946763
Free energy at 298.15 K (Hartree): -396.990249
Heat capacity at 298.15 K (cal/mol K): 29.686
Atomization energy at 0 K (kcal/mol): -1645.223803997
Atomization energy at 298.15 K (kcal/mol): -1654.266208687
Atomization enthalpy at 298.15 K (kcal/mol): -1663.15612869
Atomization free energy at 298.15 K (kcal/mol): -1536.874335003