Molecule SMILES: Cc1c([nH]nc1N)C#C
Rotational constants A, B, C (GHz): 3.30786, 1.27984, 0.92936
Dipole moment mu (Debye): 1.3651
Isotropic polarizability alpha (Bohr^3): 83.33
HOMO energy (Hartree): -0.2043
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.1928
Electronic spatial extent r2 (Bohr^2): 1206.0284
Zero-point vibrational energy (Hartree): 0.124412
Internal energy at 0 K (Hartree): -396.92873
Internal energy at 298.15 K (Hartree): -396.919656
Enthalpy at 298.15 K (Hartree): -396.918712
Free energy at 298.15 K (Hartree): -396.962241
Heat capacity at 298.15 K (cal/mol K): 33.481
Atomization energy at 0 K (kcal/mol): -1628.137361436
Atomization energy at 298.15 K (kcal/mol): -1636.663953728
Atomization enthalpy at 298.15 K (kcal/mol): -1645.5538737311
Atomization free energy at 298.15 K (kcal/mol): -1519.2990629311