Molecule SMILES: C#Cc1cc[nH]c1C#C
Rotational constants A, B, C (GHz): 1.9583, 1.90762, 0.96631
Dipole moment mu (Debye): 2.4438
Isotropic polarizability alpha (Bohr^3): 89.42
HOMO energy (Hartree): -0.2036
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.183
Electronic spatial extent r2 (Bohr^2): 1140.2277
Zero-point vibrational energy (Hartree): 0.100472
Internal energy at 0 K (Hartree): -362.392463
Internal energy at 298.15 K (Hartree): -362.384384
Enthalpy at 298.15 K (Hartree): -362.38344
Free energy at 298.15 K (Hartree): -362.42491
Heat capacity at 298.15 K (cal/mol K): 31.062
Atomization energy at 0 K (kcal/mol): -1589.5185750491
Atomization energy at 298.15 K (kcal/mol): -1596.8936883261
Atomization enthalpy at 298.15 K (kcal/mol): -1604.597616319
Atomization free energy at 298.15 K (kcal/mol): -1493.9997825781