Molecule SMILES: N#CC1NCCN2CC12
Rotational constants A, B, C (GHz): 3.11862, 1.39373, 1.0786
Dipole moment mu (Debye): 3.646
Isotropic polarizability alpha (Bohr^3): 76.21
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 1113.0981
Zero-point vibrational energy (Hartree): 0.150855
Internal energy at 0 K (Hartree): -398.103891
Internal energy at 298.15 K (Hartree): -398.096229
Enthalpy at 298.15 K (Hartree): -398.095285
Free energy at 298.15 K (Hartree): -398.136134
Heat capacity at 298.15 K (cal/mol K): 29.643
Atomization energy at 0 K (kcal/mol): -1737.709845471
Atomization energy at 298.15 K (kcal/mol): -1748.899585959
Atomization enthalpy at 298.15 K (kcal/mol): -1758.975497972
Atomization free energy at 298.15 K (kcal/mol): -1614.704903782