Molecule SMILES: CNc1c([nH]nn1)C#C
Rotational constants A, B, C (GHz): 2.40025, 1.49719, 0.93003
Dipole moment mu (Debye): 3.4247
Isotropic polarizability alpha (Bohr^3): 80.96
HOMO energy (Hartree): -0.2012
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.175
Electronic spatial extent r2 (Bohr^2): 1199.4831
Zero-point vibrational energy (Hartree): 0.112953
Internal energy at 0 K (Hartree): -412.951768
Internal energy at 298.15 K (Hartree): -412.943142
Enthalpy at 298.15 K (Hartree): -412.942198
Free energy at 298.15 K (Hartree): -412.985308
Heat capacity at 298.15 K (cal/mol K): 31.199
Atomization energy at 0 K (kcal/mol): -1493.989742434
Atomization energy at 298.15 K (kcal/mol): -1501.908278505
Atomization enthalpy at 298.15 K (kcal/mol): -1510.205202503
Atomization free energy at 298.15 K (kcal/mol): -1391.547015657