Molecule SMILES: C#Cc1c(nc[nH]1)N
Rotational constants A, B, C (GHz): 3.68991, 1.94266, 1.27421
Dipole moment mu (Debye): 2.0785
Isotropic polarizability alpha (Bohr^3): 71.95
HOMO energy (Hartree): -0.1861
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.1874
Electronic spatial extent r2 (Bohr^2): 883.491
Zero-point vibrational energy (Hartree): 0.096879
Internal energy at 0 K (Hartree): -357.654283
Internal energy at 298.15 K (Hartree): -357.646997
Enthalpy at 298.15 K (Hartree): -357.646053
Free energy at 298.15 K (Hartree): -357.685456
Heat capacity at 298.15 K (cal/mol K): 27.604
Atomization energy at 0 K (kcal/mol): -1360.110069775
Atomization energy at 298.15 K (kcal/mol): -1367.092362418
Atomization enthalpy at 298.15 K (kcal/mol): -1374.203921915
Atomization free energy at 298.15 K (kcal/mol): -1272.302735405