Molecule SMILES: Cc1cc([nH]c1)C#C
Rotational constants A, B, C (GHz): 6.71829, 1.26128, 1.06894
Dipole moment mu (Debye): 1.5676
Isotropic polarizability alpha (Bohr^3): 80.85
HOMO energy (Hartree): -0.1975
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.1998
Electronic spatial extent r2 (Bohr^2): 1073.546
Zero-point vibrational energy (Hartree): 0.11891
Internal energy at 0 K (Hartree): -325.54225
Internal energy at 298.15 K (Hartree): -325.534457
Enthalpy at 298.15 K (Hartree): -325.533513
Free energy at 298.15 K (Hartree): -325.574241
Heat capacity at 298.15 K (cal/mol K): 29.039
Atomization energy at 0 K (kcal/mol): -1587.016696666
Atomization energy at 298.15 K (kcal/mol): -1595.459202752
Atomization enthalpy at 298.15 K (kcal/mol): -1603.756754259
Atomization free energy at 298.15 K (kcal/mol): -1486.967916724