Molecule SMILES: Cc1cnc(nc1)C#C
Rotational constants A, B, C (GHz): 5.90858, 1.0292, 0.88135
Dipole moment mu (Debye): 2.6197
Isotropic polarizability alpha (Bohr^3): 86.46
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0491
HOMO-LUMO gap (Hartree): 0.2012
Electronic spatial extent r2 (Bohr^2): 1270.8083
Zero-point vibrational energy (Hartree): 0.112664
Internal energy at 0 K (Hartree): -379.695122
Internal energy at 298.15 K (Hartree): -379.686962
Enthalpy at 298.15 K (Hartree): -379.686018
Free energy at 298.15 K (Hartree): -379.729207
Heat capacity at 298.15 K (cal/mol K): 29.484
Atomization energy at 0 K (kcal/mol): -1630.493030222
Atomization energy at 298.15 K (kcal/mol): -1638.705240505
Atomization enthalpy at 298.15 K (kcal/mol): -1647.002164503
Atomization free energy at 298.15 K (kcal/mol): -1529.008509688