Molecule SMILES: C#Cc1c([nH]nn1)N
Rotational constants A, B, C (GHz): 3.71418, 1.97146, 1.29017
Dipole moment mu (Debye): 5.604
Isotropic polarizability alpha (Bohr^3): 66.12
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 860.6454
Zero-point vibrational energy (Hartree): 0.084703
Internal energy at 0 K (Hartree): -373.666417
Internal energy at 298.15 K (Hartree): -373.659338
Enthalpy at 298.15 K (Hartree): -373.658393
Free energy at 298.15 K (Hartree): -373.697488
Heat capacity at 298.15 K (cal/mol K): 26.42
Atomization energy at 0 K (kcal/mol): -1219.120092637
Atomization energy at 298.15 K (kcal/mol): -1225.34309939
Atomization enthalpy at 298.15 K (kcal/mol): -1231.861035373
Atomization free energy at 298.15 K (kcal/mol): -1137.626126316