Molecule SMILES: C#Cc1ccon1
Rotational constants A, B, C (GHz): 9.68151, 1.98315, 1.64599
Dipole moment mu (Debye): 2.8953
Isotropic polarizability alpha (Bohr^3): 56.53
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 681.1504
Zero-point vibrational energy (Hartree): 0.066972
Internal energy at 0 K (Hartree): -322.133444
Internal energy at 298.15 K (Hartree): -322.127893
Enthalpy at 298.15 K (Hartree): -322.126949
Free energy at 298.15 K (Hartree): -322.162707
Heat capacity at 298.15 K (cal/mol K): 20.365
Atomization energy at 0 K (kcal/mol): -1098.344690425
Atomization energy at 298.15 K (kcal/mol): -1103.750052951
Atomization enthalpy at 298.15 K (kcal/mol): -1109.083251942
Atomization free energy at 298.15 K (kcal/mol): -1032.197084208