Molecule SMILES: Cn1ncc(n1)C#C
Rotational constants A, B, C (GHz): 6.87272, 1.3668, 1.14846
Dipole moment mu (Debye): 0.8899
Isotropic polarizability alpha (Bohr^3): 70.72
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 983.6159
Zero-point vibrational energy (Hartree): 0.096127
Internal energy at 0 K (Hartree): -357.618643
Internal energy at 298.15 K (Hartree): -357.611336
Enthalpy at 298.15 K (Hartree): -357.610392
Free energy at 298.15 K (Hartree): -357.651034
Heat capacity at 298.15 K (cal/mol K): 25.686
Atomization energy at 0 K (kcal/mol): -1337.745649015
Atomization energy at 298.15 K (kcal/mol): -1344.714763969
Atomization enthalpy at 298.15 K (kcal/mol): -1351.826323466
Atomization free energy at 298.15 K (kcal/mol): -1250.702620607