Molecule SMILES: Cc1c(cccn1)C#C
Rotational constants A, B, C (GHz): 2.94871, 1.51882, 1.00869
Dipole moment mu (Debye): 1.5203
Isotropic polarizability alpha (Bohr^3): 88.64
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0402
HOMO-LUMO gap (Hartree): 0.1982
Electronic spatial extent r2 (Bohr^2): 1130.2028
Zero-point vibrational energy (Hartree): 0.124705
Internal energy at 0 K (Hartree): -363.65131
Internal energy at 298.15 K (Hartree): -363.643221
Enthalpy at 298.15 K (Hartree): -363.642277
Free energy at 298.15 K (Hartree): -363.684046
Heat capacity at 298.15 K (cal/mol K): 30.446
Atomization energy at 0 K (kcal/mol): -1751.604777258
Atomization energy at 298.15 K (kcal/mol): -1760.750720933
Atomization enthalpy at 298.15 K (kcal/mol): -1769.640640936
Atomization free energy at 298.15 K (kcal/mol): -1642.896373116