Molecule SMILES: Cn1ccc(c1)C#C
Rotational constants A, B, C (GHz): 6.52424, 1.29318, 1.08686
Dipole moment mu (Debye): 3.1257
Isotropic polarizability alpha (Bohr^3): 78.97
HOMO energy (Hartree): -0.202
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1055.5507
Zero-point vibrational energy (Hartree): 0.118998
Internal energy at 0 K (Hartree): -325.533012
Internal energy at 298.15 K (Hartree): -325.5253
Enthalpy at 298.15 K (Hartree): -325.524356
Free energy at 298.15 K (Hartree): -325.565136
Heat capacity at 298.15 K (cal/mol K): 28.454
Atomization energy at 0 K (kcal/mol): -1581.219768524
Atomization energy at 298.15 K (kcal/mol): -1589.713102839
Atomization enthalpy at 298.15 K (kcal/mol): -1598.010654346
Atomization free energy at 298.15 K (kcal/mol): -1481.254447279