Molecule SMILES: Cc1ncc(nn1)C#C
Rotational constants A, B, C (GHz): 5.98424, 1.04959, 0.89792
Dipole moment mu (Debye): 2.2494
Isotropic polarizability alpha (Bohr^3): 82.84
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.0777
HOMO-LUMO gap (Hartree): 0.1591
Electronic spatial extent r2 (Bohr^2): 1234.2596
Zero-point vibrational energy (Hartree): 0.100023
Internal energy at 0 K (Hartree): -395.712983
Internal energy at 298.15 K (Hartree): -395.704988
Enthalpy at 298.15 K (Hartree): -395.704044
Free energy at 298.15 K (Hartree): -395.74596
Heat capacity at 298.15 K (cal/mol K): 28.953
Atomization energy at 0 K (kcal/mol): -1493.096797127
Atomization energy at 298.15 K (kcal/mol): -1500.523366142
Atomization enthalpy at 298.15 K (kcal/mol): -1508.227294135
Atomization free energy at 298.15 K (kcal/mol): -1397.2943705881