Molecule SMILES: COc1c(nn[nH]1)C#C
Rotational constants A, B, C (GHz): 2.41481, 1.54552, 0.94813
Dipole moment mu (Debye): 5.9041
Isotropic polarizability alpha (Bohr^3): 74.56
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1164.6163
Zero-point vibrational energy (Hartree): 0.100268
Internal energy at 0 K (Hartree): -432.814622
Internal energy at 298.15 K (Hartree): -432.806329
Enthalpy at 298.15 K (Hartree): -432.805384
Free energy at 298.15 K (Hartree): -432.847946
Heat capacity at 298.15 K (cal/mol K): 29.876
Atomization energy at 0 K (kcal/mol): -1420.200331615
Atomization energy at 298.15 K (kcal/mol): -1427.439275439
Atomization enthalpy at 298.15 K (kcal/mol): -1435.142575923
Atomization free energy at 298.15 K (kcal/mol): -1324.3596270271