Molecule SMILES: C#Cc1c(cc([nH]1)N)N
Rotational constants A, B, C (GHz): 2.93446, 1.27233, 0.8903
Dipole moment mu (Debye): 2.7935
Isotropic polarizability alpha (Bohr^3): 87.44
HOMO energy (Hartree): -0.1615
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.1828
Electronic spatial extent r2 (Bohr^2): 1249.2468
Zero-point vibrational energy (Hartree): 0.124517
Internal energy at 0 K (Hartree): -396.931435
Internal energy at 298.15 K (Hartree): -396.922155
Enthalpy at 298.15 K (Hartree): -396.921211
Free energy at 298.15 K (Hartree): -396.964784
Heat capacity at 298.15 K (cal/mol K): 35.07
Atomization energy at 0 K (kcal/mol): -1629.834773281
Atomization energy at 298.15 K (kcal/mol): -1638.232098719
Atomization enthalpy at 298.15 K (kcal/mol): -1647.122018722
Atomization free energy at 298.15 K (kcal/mol): -1520.894818318