Molecule SMILES: Cn1ccc(n1)CC#C
Rotational constants A, B, C (GHz): 5.32263, 0.8938, 0.804
Dipole moment mu (Debye): 2.471
Isotropic polarizability alpha (Bohr^3): 81.44
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 1417.653
Zero-point vibrational energy (Hartree): 0.13565
Internal energy at 0 K (Hartree): -380.860785
Internal energy at 298.15 K (Hartree): -380.851784
Enthalpy at 298.15 K (Hartree): -380.85084
Free energy at 298.15 K (Hartree): -380.896452
Heat capacity at 298.15 K (cal/mol K): 31.986
Atomization energy at 0 K (kcal/mol): -1734.1054337751
Atomization energy at 298.15 K (kcal/mol): -1743.5670144771
Atomization enthalpy at 298.15 K (kcal/mol): -1753.049930485
Atomization free energy at 298.15 K (kcal/mol): -1620.242670707