Molecule SMILES: Cn1cnc(c1C#C)N
Rotational constants A, B, C (GHz): 2.10054, 1.89565, 1.00367
Dipole moment mu (Debye): 2.3576
Isotropic polarizability alpha (Bohr^3): 83.72
HOMO energy (Hartree): -0.1831
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.1857
Electronic spatial extent r2 (Bohr^2): 1134.1563
Zero-point vibrational energy (Hartree): 0.124656
Internal energy at 0 K (Hartree): -396.941774
Internal energy at 298.15 K (Hartree): -396.932807
Enthalpy at 298.15 K (Hartree): -396.931863
Free energy at 298.15 K (Hartree): -396.975346
Heat capacity at 298.15 K (cal/mol K): 32.904
Atomization energy at 0 K (kcal/mol): -1636.322588832
Atomization energy at 298.15 K (kcal/mol): -1644.916324587
Atomization enthalpy at 298.15 K (kcal/mol): -1653.80624459
Atomization free energy at 298.15 K (kcal/mol): -1527.522568376