Molecule SMILES: CCC#Cc1ccc[nH]1
Rotational constants A, B, C (GHz): 6.4059, 0.66312, 0.60542
Dipole moment mu (Debye): 1.7207
Isotropic polarizability alpha (Bohr^3): 96.27
HOMO energy (Hartree): -0.1903
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.1999
Electronic spatial extent r2 (Bohr^2): 1839.9516
Zero-point vibrational energy (Hartree): 0.148797
Internal energy at 0 K (Hartree): -364.836374
Internal energy at 298.15 K (Hartree): -364.827415
Enthalpy at 298.15 K (Hartree): -364.82647
Free energy at 298.15 K (Hartree): -364.87162
Heat capacity at 298.15 K (cal/mol K): 32.523
Atomization energy at 0 K (kcal/mol): -1867.39148292
Atomization energy at 298.15 K (kcal/mol): -1877.7685992531
Atomization enthalpy at 298.15 K (kcal/mol): -1887.843883757
Atomization free energy at 298.15 K (kcal/mol): -1746.8871645961