Molecule SMILES: Cc1nc(on1)C#C
Rotational constants A, B, C (GHz): 7.33185, 1.35477, 1.15165
Dipole moment mu (Debye): 1.3657
Isotropic polarizability alpha (Bohr^3): 66.56
HOMO energy (Hartree): -0.2729
LUMO energy (Hartree): -0.0594
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 973.2789
Zero-point vibrational energy (Hartree): 0.083045
Internal energy at 0 K (Hartree): -377.496736
Internal energy at 298.15 K (Hartree): -377.489689
Enthalpy at 298.15 K (Hartree): -377.488745
Free energy at 298.15 K (Hartree): -377.528073
Heat capacity at 298.15 K (cal/mol K): 25.182
Atomization energy at 0 K (kcal/mol): -1273.518847847
Atomization energy at 298.15 K (kcal/mol): -1279.762562397
Atomization enthalpy at 298.15 K (kcal/mol): -1286.281125889
Atomization free energy at 298.15 K (kcal/mol): -1192.551989086