Molecule SMILES: CC#Cc1cn[nH]c1N
Rotational constants A, B, C (GHz): 3.62845, 0.96069, 0.76418
Dipole moment mu (Debye): 3.3956
Isotropic polarizability alpha (Bohr^3): 85.18
HOMO energy (Hartree): -0.195
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1451.5767
Zero-point vibrational energy (Hartree): 0.125496
Internal energy at 0 K (Hartree): -396.93268
Internal energy at 298.15 K (Hartree): -396.92357
Enthalpy at 298.15 K (Hartree): -396.922626
Free energy at 298.15 K (Hartree): -396.967763
Heat capacity at 298.15 K (cal/mol K): 32.271
Atomization energy at 0 K (kcal/mol): -1630.616021986
Atomization energy at 298.15 K (kcal/mol): -1639.120023954
Atomization enthalpy at 298.15 K (kcal/mol): -1648.009943957
Atomization free energy at 298.15 K (kcal/mol): -1522.7641676291