Molecule SMILES: C#Cc1nc([nH]n1)N
Rotational constants A, B, C (GHz): 7.01495, 1.37479, 1.15119
Dipole moment mu (Debye): 3.9429
Isotropic polarizability alpha (Bohr^3): 65.62
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 956.0074
Zero-point vibrational energy (Hartree): 0.085398
Internal energy at 0 K (Hartree): -373.69485
Internal energy at 298.15 K (Hartree): -373.68784
Enthalpy at 298.15 K (Hartree): -373.686896
Free energy at 298.15 K (Hartree): -373.725789
Heat capacity at 298.15 K (cal/mol K): 26.164
Atomization energy at 0 K (kcal/mol): -1236.962056034
Atomization energy at 298.15 K (kcal/mol): -1243.228360908
Atomization enthalpy at 298.15 K (kcal/mol): -1249.7469244
Atomization free energy at 298.15 K (kcal/mol): -1155.385258525