Molecule SMILES: Cn1cc(nc1N)C#C
Rotational constants A, B, C (GHz): 3.98436, 1.10656, 0.87265
Dipole moment mu (Debye): 4.2831
Isotropic polarizability alpha (Bohr^3): 83.54
HOMO energy (Hartree): -0.1951
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 1282.7291
Zero-point vibrational energy (Hartree): 0.124681
Internal energy at 0 K (Hartree): -396.938338
Internal energy at 298.15 K (Hartree): -396.9295
Enthalpy at 298.15 K (Hartree): -396.928556
Free energy at 298.15 K (Hartree): -396.971664
Heat capacity at 298.15 K (cal/mol K): 32.664
Atomization energy at 0 K (kcal/mol): -1634.166467908
Atomization energy at 298.15 K (kcal/mol): -1642.8411523241
Atomization enthalpy at 298.15 K (kcal/mol): -1651.731072327
Atomization free energy at 298.15 K (kcal/mol): -1525.212080238