Molecule SMILES: C#CC#Cc1cnon1
Rotational constants A, B, C (GHz): 9.963, 0.67613, 0.63316
Dipole moment mu (Debye): 3.618
Isotropic polarizability alpha (Bohr^3): 85.44
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): -0.0802
HOMO-LUMO gap (Hartree): 0.1828
Electronic spatial extent r2 (Bohr^2): 1595.9549
Zero-point vibrational energy (Hartree): 0.065181
Internal energy at 0 K (Hartree): -414.30921
Internal energy at 298.15 K (Hartree): -414.301902
Enthalpy at 298.15 K (Hartree): -414.300957
Free energy at 298.15 K (Hartree): -414.341686
Heat capacity at 298.15 K (cal/mol K): 26.235
Atomization energy at 0 K (kcal/mol): -1252.339164079
Atomization energy at 298.15 K (kcal/mol): -1257.531173545
Atomization enthalpy at 298.15 K (kcal/mol): -1263.455486014
Atomization free energy at 298.15 K (kcal/mol): -1176.330881436