Molecule SMILES: C#Cc1cccnc1N
Rotational constants A, B, C (GHz): 3.07936, 1.52524, 1.02048
Dipole moment mu (Debye): 1.2789
Isotropic polarizability alpha (Bohr^3): 86.83
HOMO energy (Hartree): -0.2092
LUMO energy (Hartree): -0.0339
HOMO-LUMO gap (Hartree): 0.1754
Electronic spatial extent r2 (Bohr^2): 1097.6746
Zero-point vibrational energy (Hartree): 0.114281
Internal energy at 0 K (Hartree): -379.712178
Internal energy at 298.15 K (Hartree): -379.704453
Enthalpy at 298.15 K (Hartree): -379.703509
Free energy at 298.15 K (Hartree): -379.744055
Heat capacity at 298.15 K (cal/mol K): 30.298
Atomization energy at 0 K (kcal/mol): -1641.195823726
Atomization energy at 298.15 K (kcal/mol): -1649.681000424
Atomization enthalpy at 298.15 K (kcal/mol): -1657.977924422
Atomization free energy at 298.15 K (kcal/mol): -1538.32576332