Molecule SMILES: C#CC1C2CC=CC12
Rotational constants A, B, C (GHz): 3.42131, 1.9683, 1.80884
Dipole moment mu (Debye): 0.8054
Isotropic polarizability alpha (Bohr^3): 74.69
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2407
Electronic spatial extent r2 (Bohr^2): 810.9988
Zero-point vibrational energy (Hartree): 0.131136
Internal energy at 0 K (Hartree): -309.431332
Internal energy at 298.15 K (Hartree): -309.424496
Enthalpy at 298.15 K (Hartree): -309.423552
Free energy at 298.15 K (Hartree): -309.462065
Heat capacity at 298.15 K (cal/mol K): 27.189
Atomization energy at 0 K (kcal/mol): -1666.018824748
Atomization energy at 298.15 K (kcal/mol): -1675.9510372
Atomization enthalpy at 298.15 K (kcal/mol): -1684.841584712
Atomization free energy at 298.15 K (kcal/mol): -1558.803264517