Molecule SMILES: C#CC12NC3C1NC23
Rotational constants A, B, C (GHz): 4.27306, 2.0025, 1.6194
Dipole moment mu (Debye): 1.7346
Isotropic polarizability alpha (Bohr^3): 68.93
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 787.4112
Zero-point vibrational energy (Hartree): 0.107697
Internal energy at 0 K (Hartree): -341.424383
Internal energy at 298.15 K (Hartree): -341.418141
Enthalpy at 298.15 K (Hartree): -341.417196
Free energy at 298.15 K (Hartree): -341.454559
Heat capacity at 298.15 K (cal/mol K): 24.935
Atomization energy at 0 K (kcal/mol): -1364.449922019
Atomization energy at 298.15 K (kcal/mol): -1372.976514311
Atomization enthalpy at 298.15 K (kcal/mol): -1380.680442304
Atomization free energy at 298.15 K (kcal/mol): -1269.639587209