Molecule SMILES: C#Cc1cc[nH]c1C#N
Rotational constants A, B, C (GHz): 1.98374, 1.90481, 0.97174
Dipole moment mu (Debye): 4.4902
Isotropic polarizability alpha (Bohr^3): 82.75
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): -0.0428
HOMO-LUMO gap (Hartree): 0.1887
Electronic spatial extent r2 (Bohr^2): 1113.5401
Zero-point vibrational energy (Hartree): 0.090511
Internal energy at 0 K (Hartree): -378.496395
Internal energy at 298.15 K (Hartree): -378.488762
Enthalpy at 298.15 K (Hartree): -378.487818
Free energy at 298.15 K (Hartree): -378.528651
Heat capacity at 298.15 K (cal/mol K): 28.607
Atomization energy at 0 K (kcal/mol): -1506.132669093
Atomization energy at 298.15 K (kcal/mol): -1512.8984711311
Atomization enthalpy at 298.15 K (kcal/mol): -1520.009403119
Atomization free energy at 298.15 K (kcal/mol): -1416.8713963701