Molecule SMILES: N#CC12NCC3NC1C23
Rotational constants A, B, C (GHz): 3.65179, 1.50922, 1.26586
Dipole moment mu (Debye): 4.6409
Isotropic polarizability alpha (Bohr^3): 73.09
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 979.0847
Zero-point vibrational energy (Hartree): 0.127443
Internal energy at 0 K (Hartree): -396.877611
Internal energy at 298.15 K (Hartree): -396.870824
Enthalpy at 298.15 K (Hartree): -396.86988
Free energy at 298.15 K (Hartree): -396.908676
Heat capacity at 298.15 K (cal/mol K): 27.31
Atomization energy at 0 K (kcal/mol): -1596.059728865
Atomization energy at 298.15 K (kcal/mol): -1606.0214342401
Atomization enthalpy at 298.15 K (kcal/mol): -1614.911354243
Atomization free energy at 298.15 K (kcal/mol): -1485.686543346