Molecule SMILES: C#Cc1c(cn[nH]1)N
Rotational constants A, B, C (GHz): 3.57947, 1.95625, 1.26683
Dipole moment mu (Debye): 2.1543
Isotropic polarizability alpha (Bohr^3): 71.33
HOMO energy (Hartree): -0.1991
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.1877
Electronic spatial extent r2 (Bohr^2): 886.8365
Zero-point vibrational energy (Hartree): 0.096945
Internal energy at 0 K (Hartree): -357.628388
Internal energy at 298.15 K (Hartree): -357.621085
Enthalpy at 298.15 K (Hartree): -357.620141
Free energy at 298.15 K (Hartree): -357.659634
Heat capacity at 298.15 K (cal/mol K): 27.472
Atomization energy at 0 K (kcal/mol): -1343.86072422
Atomization energy at 298.15 K (kcal/mol): -1350.83234921
Atomization enthalpy at 298.15 K (kcal/mol): -1357.943908707
Atomization free energy at 298.15 K (kcal/mol): -1256.099198007