Molecule SMILES: C#Cc1ncno1
Rotational constants A, B, C (GHz): 10.20863, 2.07599, 1.72517
Dipole moment mu (Debye): 1.6863
Isotropic polarizability alpha (Bohr^3): 53.73
HOMO energy (Hartree): -0.2809
LUMO energy (Hartree): -0.0666
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 645.709
Zero-point vibrational energy (Hartree): 0.055518
Internal energy at 0 K (Hartree): -338.195462
Internal energy at 298.15 K (Hartree): -338.190085
Enthalpy at 298.15 K (Hartree): -338.189141
Free energy at 298.15 K (Hartree): -338.224631
Heat capacity at 298.15 K (cal/mol K): 19.038
Atomization energy at 0 K (kcal/mol): -988.657372243
Atomization energy at 298.15 K (kcal/mol): -993.282741082
Atomization enthalpy at 298.15 K (kcal/mol): -998.022944068
Atomization free energy at 298.15 K (kcal/mol): -928.828154147