Molecule SMILES: C#Cc1c(n[nH]n1)N
Rotational constants A, B, C (GHz): 3.767, 1.97634, 1.2978
Dipole moment mu (Debye): 1.6428
Isotropic polarizability alpha (Bohr^3): 65.68
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.1973
Electronic spatial extent r2 (Bohr^2): 856.3856
Zero-point vibrational energy (Hartree): 0.085461
Internal energy at 0 K (Hartree): -373.674525
Internal energy at 298.15 K (Hartree): -373.667529
Enthalpy at 298.15 K (Hartree): -373.666585
Free energy at 298.15 K (Hartree): -373.705483
Heat capacity at 298.15 K (cal/mol K): 26.225
Atomization energy at 0 K (kcal/mol): -1224.207935609
Atomization energy at 298.15 K (kcal/mol): -1230.483025609
Atomization enthalpy at 298.15 K (kcal/mol): -1237.001589101
Atomization free energy at 298.15 K (kcal/mol): -1142.643060771