Molecule SMILES: C#Cc1cn[nH]c1N
Rotational constants A, B, C (GHz): 3.72144, 1.90875, 1.26413
Dipole moment mu (Debye): 3.3775
Isotropic polarizability alpha (Bohr^3): 69.47
HOMO energy (Hartree): -0.2042
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 887.4461
Zero-point vibrational energy (Hartree): 0.096973
Internal energy at 0 K (Hartree): -357.633152
Internal energy at 298.15 K (Hartree): -357.625856
Enthalpy at 298.15 K (Hartree): -357.624912
Free energy at 298.15 K (Hartree): -357.66438
Heat capacity at 298.15 K (cal/mol K): 27.447
Atomization energy at 0 K (kcal/mol): -1346.850177096
Atomization energy at 298.15 K (kcal/mol): -1353.826194649
Atomization enthalpy at 298.15 K (kcal/mol): -1360.937754146
Atomization free energy at 298.15 K (kcal/mol): -1259.077355721