Molecule SMILES: C#Cc1[nH]nc(n1)N
Rotational constants A, B, C (GHz): 7.24327, 1.36516, 1.14989
Dipole moment mu (Debye): 1.8177
Isotropic polarizability alpha (Bohr^3): 67.2
HOMO energy (Hartree): -0.2165
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.1865
Electronic spatial extent r2 (Bohr^2): 955.7881
Zero-point vibrational energy (Hartree): 0.08562
Internal energy at 0 K (Hartree): -373.697737
Internal energy at 298.15 K (Hartree): -373.690808
Enthalpy at 298.15 K (Hartree): -373.689864
Free energy at 298.15 K (Hartree): -373.728591
Heat capacity at 298.15 K (cal/mol K): 26.021
Atomization energy at 0 K (kcal/mol): -1238.773674517
Atomization energy at 298.15 K (kcal/mol): -1245.09080762
Atomization enthalpy at 298.15 K (kcal/mol): -1251.609371112
Atomization free energy at 298.15 K (kcal/mol): -1157.143538743