Molecule SMILES: N#CCN1CC1C#N
Rotational constants A, B, C (GHz): 4.90823, 1.20994, 1.05185
Dipole moment mu (Debye): 2.7999
Isotropic polarizability alpha (Bohr^3): 63.84
HOMO energy (Hartree): -0.2855
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 1047.5762
Zero-point vibrational energy (Hartree): 0.095467
Internal energy at 0 K (Hartree): -357.627521
Internal energy at 298.15 K (Hartree): -357.619971
Enthalpy at 298.15 K (Hartree): -357.619027
Free energy at 298.15 K (Hartree): -357.660097
Heat capacity at 298.15 K (cal/mol K): 26.226
Atomization energy at 0 K (kcal/mol): -1343.316673917
Atomization energy at 298.15 K (kcal/mol): -1350.133304184
Atomization enthalpy at 298.15 K (kcal/mol): -1357.244863681
Atomization free energy at 298.15 K (kcal/mol): -1256.389734674