Molecule SMILES: Cc1cc(n(n1)C)C#C
Rotational constants A, B, C (GHz): 3.30458, 1.22949, 0.90626
Dipole moment mu (Debye): 1.3894
Isotropic polarizability alpha (Bohr^3): 87.74
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): -0.0154
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 1269.9141
Zero-point vibrational energy (Hartree): 0.13505
Internal energy at 0 K (Hartree): -380.874367
Internal energy at 298.15 K (Hartree): -380.865026
Enthalpy at 298.15 K (Hartree): -380.864081
Free energy at 298.15 K (Hartree): -380.910137
Heat capacity at 298.15 K (cal/mol K): 32.999
Atomization energy at 0 K (kcal/mol): -1742.628261013
Atomization energy at 298.15 K (kcal/mol): -1751.876488655
Atomization enthalpy at 298.15 K (kcal/mol): -1761.358777154
Atomization free energy at 298.15 K (kcal/mol): -1628.830131372