Molecule SMILES: C#Cc1conn1
Rotational constants A, B, C (GHz): 9.7748, 1.98615, 1.65074
Dipole moment mu (Debye): 3.3419
Isotropic polarizability alpha (Bohr^3): 53.58
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): -0.0535
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 666.3629
Zero-point vibrational energy (Hartree): 0.054277
Internal energy at 0 K (Hartree): -338.175569
Internal energy at 298.15 K (Hartree): -338.170014
Enthalpy at 298.15 K (Hartree): -338.16907
Free energy at 298.15 K (Hartree): -338.204838
Heat capacity at 298.15 K (cal/mol K): 20.031
Atomization energy at 0 K (kcal/mol): -976.174335706
Atomization energy at 298.15 K (kcal/mol): -980.688007943
Atomization enthalpy at 298.15 K (kcal/mol): -985.428210929
Atomization free energy at 298.15 K (kcal/mol): -916.40786851