Molecule SMILES: Cc1cc[nH]c1C#C
Rotational constants A, B, C (GHz): 3.39263, 1.94374, 1.24527
Dipole moment mu (Debye): 1.4455
Isotropic polarizability alpha (Bohr^3): 79.26
HOMO energy (Hartree): -0.1967
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.2012
Electronic spatial extent r2 (Bohr^2): 936.8952
Zero-point vibrational energy (Hartree): 0.118926
Internal energy at 0 K (Hartree): -325.543168
Internal energy at 298.15 K (Hartree): -325.535376
Enthalpy at 298.15 K (Hartree): -325.534432
Free energy at 298.15 K (Hartree): -325.575214
Heat capacity at 298.15 K (cal/mol K): 29.036
Atomization energy at 0 K (kcal/mol): -1587.592749928
Atomization energy at 298.15 K (kcal/mol): -1596.035883523
Atomization enthalpy at 298.15 K (kcal/mol): -1604.33343503
Atomization free energy at 298.15 K (kcal/mol): -1487.5784829811