Molecule SMILES: Cc1c[nH]c(n1)CC#C
Rotational constants A, B, C (GHz): 5.78586, 0.90822, 0.79264
Dipole moment mu (Debye): 2.7454
Isotropic polarizability alpha (Bohr^3): 81.04
HOMO energy (Hartree): -0.2103
LUMO energy (Hartree): 0.0364
HOMO-LUMO gap (Hartree): 0.2468
Electronic spatial extent r2 (Bohr^2): 1415.7845
Zero-point vibrational energy (Hartree): 0.135615
Internal energy at 0 K (Hartree): -380.888513
Internal energy at 298.15 K (Hartree): -380.879547
Enthalpy at 298.15 K (Hartree): -380.878603
Free energy at 298.15 K (Hartree): -380.92353
Heat capacity at 298.15 K (cal/mol K): 32.576
Atomization energy at 0 K (kcal/mol): -1751.505003327
Atomization energy at 298.15 K (kcal/mol): -1760.9885468441
Atomization enthalpy at 298.15 K (kcal/mol): -1770.471462852
Atomization free energy at 298.15 K (kcal/mol): -1637.2343594091