Molecule SMILES: C#Cc1cnc(cn1)N
Rotational constants A, B, C (GHz): 5.95051, 1.0402, 0.88583
Dipole moment mu (Debye): 2.6654
Isotropic polarizability alpha (Bohr^3): 86.66
HOMO energy (Hartree): -0.2173
LUMO energy (Hartree): -0.0444
HOMO-LUMO gap (Hartree): 0.1729
Electronic spatial extent r2 (Bohr^2): 1228.6552
Zero-point vibrational energy (Hartree): 0.102132
Internal energy at 0 K (Hartree): -395.752267
Internal energy at 298.15 K (Hartree): -395.744619
Enthalpy at 298.15 K (Hartree): -395.743675
Free energy at 298.15 K (Hartree): -395.78422
Heat capacity at 298.15 K (cal/mol K): 29.44
Atomization energy at 0 K (kcal/mol): -1517.747860683
Atomization energy at 298.15 K (kcal/mol): -1525.392175321
Atomization enthalpy at 298.15 K (kcal/mol): -1533.096103314
Atomization free energy at 298.15 K (kcal/mol): -1421.302864928