Molecule SMILES: C#Cc1c[nH]c(n1)C#C
Rotational constants A, B, C (GHz): 5.92711, 0.94804, 0.81731
Dipole moment mu (Debye): 3.9772
Isotropic polarizability alpha (Bohr^3): 87.59
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.1944
Electronic spatial extent r2 (Bohr^2): 1305.0166
Zero-point vibrational energy (Hartree): 0.088882
Internal energy at 0 K (Hartree): -378.446192
Internal energy at 298.15 K (Hartree): -378.438356
Enthalpy at 298.15 K (Hartree): -378.437412
Free energy at 298.15 K (Hartree): -378.478469
Heat capacity at 298.15 K (cal/mol K): 29.669
Atomization energy at 0 K (kcal/mol): -1474.629834766
Atomization energy at 298.15 K (kcal/mol): -1481.2682524771
Atomization enthalpy at 298.15 K (kcal/mol): -1488.379184465
Atomization free energy at 298.15 K (kcal/mol): -1385.3817397321