Molecule SMILES: N#CC12NC3CC1NC23
Rotational constants A, B, C (GHz): 3.35942, 1.61073, 1.38769
Dipole moment mu (Debye): 5.0999
Isotropic polarizability alpha (Bohr^3): 73.2
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 937.633
Zero-point vibrational energy (Hartree): 0.128146
Internal energy at 0 K (Hartree): -396.875868
Internal energy at 298.15 K (Hartree): -396.869445
Enthalpy at 298.15 K (Hartree): -396.868501
Free energy at 298.15 K (Hartree): -396.906607
Heat capacity at 298.15 K (cal/mol K): 26.287
Atomization energy at 0 K (kcal/mol): -1594.965980678
Atomization energy at 298.15 K (kcal/mol): -1605.156099329
Atomization enthalpy at 298.15 K (kcal/mol): -1614.046019332
Atomization free energy at 298.15 K (kcal/mol): -1484.388227225