Molecule SMILES: N#CC1CNCC2CN12
Rotational constants A, B, C (GHz): 3.00683, 1.42511, 1.0865
Dipole moment mu (Debye): 4.154
Isotropic polarizability alpha (Bohr^3): 75.75
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2532
Electronic spatial extent r2 (Bohr^2): 1105.6178
Zero-point vibrational energy (Hartree): 0.150787
Internal energy at 0 K (Hartree): -398.102961
Internal energy at 298.15 K (Hartree): -398.095235
Enthalpy at 298.15 K (Hartree): -398.094291
Free energy at 298.15 K (Hartree): -398.135326
Heat capacity at 298.15 K (cal/mol K): 29.854
Atomization energy at 0 K (kcal/mol): -1737.126262101
Atomization energy at 298.15 K (kcal/mol): -1748.275842013
Atomization enthalpy at 298.15 K (kcal/mol): -1758.351754026
Atomization free energy at 298.15 K (kcal/mol): -1614.19787651