Molecule SMILES: Cc1cc(ccn1)C#C
Rotational constants A, B, C (GHz): 3.54371, 1.18701, 0.89408
Dipole moment mu (Debye): 1.4865
Isotropic polarizability alpha (Bohr^3): 89.47
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0483
HOMO-LUMO gap (Hartree): 0.2053
Electronic spatial extent r2 (Bohr^2): 1258.0679
Zero-point vibrational energy (Hartree): 0.124678
Internal energy at 0 K (Hartree): -363.650651
Internal energy at 298.15 K (Hartree): -363.642487
Enthalpy at 298.15 K (Hartree): -363.641543
Free energy at 298.15 K (Hartree): -363.68383
Heat capacity at 298.15 K (cal/mol K): 30.444
Atomization energy at 0 K (kcal/mol): -1751.191248827
Atomization energy at 298.15 K (kcal/mol): -1760.2901293271
Atomization enthalpy at 298.15 K (kcal/mol): -1769.18004933
Atomization free energy at 298.15 K (kcal/mol): -1642.7608311721