Molecule SMILES: Cn1nc(c(n1)N)C#C
Rotational constants A, B, C (GHz): 3.11099, 1.3205, 0.93328
Dipole moment mu (Debye): 1.5207
Isotropic polarizability alpha (Bohr^3): 80.61
HOMO energy (Hartree): -0.209
LUMO energy (Hartree): -0.0145
HOMO-LUMO gap (Hartree): 0.1946
Electronic spatial extent r2 (Bohr^2): 1201.9452
Zero-point vibrational energy (Hartree): 0.112931
Internal energy at 0 K (Hartree): -412.965914
Internal energy at 298.15 K (Hartree): -412.957185
Enthalpy at 298.15 K (Hartree): -412.956241
Free energy at 298.15 K (Hartree): -412.999648
Heat capacity at 298.15 K (cal/mol K): 31.651
Atomization energy at 0 K (kcal/mol): -1502.866484748
Atomization energy at 298.15 K (kcal/mol): -1510.720387392
Atomization enthalpy at 298.15 K (kcal/mol): -1519.01731139
Atomization free energy at 298.15 K (kcal/mol): -1400.545494717