Molecule SMILES: Cn1cc(nc1C#C)N
Rotational constants A, B, C (GHz): 3.13305, 1.29533, 0.92287
Dipole moment mu (Debye): 3.2467
Isotropic polarizability alpha (Bohr^3): 85.54
HOMO energy (Hartree): -0.186
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.1759
Electronic spatial extent r2 (Bohr^2): 1220.9895
Zero-point vibrational energy (Hartree): 0.12451
Internal energy at 0 K (Hartree): -396.935863
Internal energy at 298.15 K (Hartree): -396.92697
Enthalpy at 298.15 K (Hartree): -396.926026
Free energy at 298.15 K (Hartree): -396.969301
Heat capacity at 298.15 K (cal/mol K): 32.838
Atomization energy at 0 K (kcal/mol): -1632.613383133
Atomization energy at 298.15 K (kcal/mol): -1641.253554554
Atomization enthalpy at 298.15 K (kcal/mol): -1650.143474557
Atomization free energy at 298.15 K (kcal/mol): -1523.729276471