Molecule SMILES: N#CC12NC3CC1C2C3
Rotational constants A, B, C (GHz): 3.74758, 1.39677, 1.38149
Dipole moment mu (Debye): 4.8799
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 982.8947
Zero-point vibrational energy (Hartree): 0.140305
Internal energy at 0 K (Hartree): -380.885211
Internal energy at 298.15 K (Hartree): -380.878698
Enthalpy at 298.15 K (Hartree): -380.877754
Free energy at 298.15 K (Hartree): -380.915997
Heat capacity at 298.15 K (cal/mol K): 26.918
Atomization energy at 0 K (kcal/mol): -1749.432968609
Atomization energy at 298.15 K (kcal/mol): -1760.455791703
Atomization enthalpy at 298.15 K (kcal/mol): -1769.938707711
Atomization free energy at 298.15 K (kcal/mol): -1632.507334112