Molecule SMILES: C#Cc1c(onn1)CN
Rotational constants A, B, C (GHz): 2.20507, 1.55226, 0.94937
Dipole moment mu (Debye): 4.2873
Isotropic polarizability alpha (Bohr^3): 73.49
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0464
HOMO-LUMO gap (Hartree): 0.2035
Electronic spatial extent r2 (Bohr^2): 1172.0776
Zero-point vibrational energy (Hartree): 0.099809
Internal energy at 0 K (Hartree): -432.803295
Internal energy at 298.15 K (Hartree): -432.794844
Enthalpy at 298.15 K (Hartree): -432.7939
Free energy at 298.15 K (Hartree): -432.837056
Heat capacity at 298.15 K (cal/mol K): 30.307
Atomization energy at 0 K (kcal/mol): -1413.092537172
Atomization energy at 298.15 K (kcal/mol): -1420.232334574
Atomization enthalpy at 298.15 K (kcal/mol): -1427.936262567
Atomization free energy at 298.15 K (kcal/mol): -1317.526054017