Molecule SMILES: Cc1cnc(nn1)C#C
Rotational constants A, B, C (GHz): 5.98448, 1.05411, 0.90126
Dipole moment mu (Debye): 2.569
Isotropic polarizability alpha (Bohr^3): 82.69
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.0729
HOMO-LUMO gap (Hartree): 0.1651
Electronic spatial extent r2 (Bohr^2): 1232.9204
Zero-point vibrational energy (Hartree): 0.099957
Internal energy at 0 K (Hartree): -395.709296
Internal energy at 298.15 K (Hartree): -395.701263
Enthalpy at 298.15 K (Hartree): -395.700319
Free energy at 298.15 K (Hartree): -395.74252
Heat capacity at 298.15 K (cal/mol K): 28.932
Atomization energy at 0 K (kcal/mol): -1490.783171444
Atomization energy at 298.15 K (kcal/mol): -1498.185895117
Atomization enthalpy at 298.15 K (kcal/mol): -1505.88982311
Atomization free energy at 298.15 K (kcal/mol): -1395.135739628