Molecule SMILES: CNc1c([nH]cn1)C#C
Rotational constants A, B, C (GHz): 2.34225, 1.51593, 0.92957
Dipole moment mu (Debye): 1.7309
Isotropic polarizability alpha (Bohr^3): 85.37
HOMO energy (Hartree): -0.1779
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.1802
Electronic spatial extent r2 (Bohr^2): 1216.1538
Zero-point vibrational energy (Hartree): 0.124797
Internal energy at 0 K (Hartree): -396.93587
Internal energy at 298.15 K (Hartree): -396.926959
Enthalpy at 298.15 K (Hartree): -396.926015
Free energy at 298.15 K (Hartree): -396.96964
Heat capacity at 298.15 K (cal/mol K): 32.476
Atomization energy at 0 K (kcal/mol): -1632.617775696
Atomization energy at 298.15 K (kcal/mol): -1641.246651955
Atomization enthalpy at 298.15 K (kcal/mol): -1650.136571958
Atomization free energy at 298.15 K (kcal/mol): -1523.942002022