Molecule SMILES: CC#Cc1c(cn[nH]1)N
Rotational constants A, B, C (GHz): 3.49666, 0.979, 0.76927
Dipole moment mu (Debye): 3.0495
Isotropic polarizability alpha (Bohr^3): 87.54
HOMO energy (Hartree): -0.1907
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.1877
Electronic spatial extent r2 (Bohr^2): 1445.6624
Zero-point vibrational energy (Hartree): 0.125462
Internal energy at 0 K (Hartree): -396.928964
Internal energy at 298.15 K (Hartree): -396.919847
Enthalpy at 298.15 K (Hartree): -396.918902
Free energy at 298.15 K (Hartree): -396.964035
Heat capacity at 298.15 K (cal/mol K): 32.327
Atomization energy at 0 K (kcal/mol): -1628.284198542
Atomization energy at 298.15 K (kcal/mol): -1636.7838079471
Atomization enthalpy at 298.15 K (kcal/mol): -1645.673100441
Atomization free energy at 298.15 K (kcal/mol): -1520.4248140771