Molecule SMILES: C#CC1=CC2CC2C1
Rotational constants A, B, C (GHz): 5.98893, 1.39596, 1.25185
Dipole moment mu (Debye): 0.9041
Isotropic polarizability alpha (Bohr^3): 80.51
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.1996
Electronic spatial extent r2 (Bohr^2): 973.3927
Zero-point vibrational energy (Hartree): 0.131169
Internal energy at 0 K (Hartree): -309.440041
Internal energy at 298.15 K (Hartree): -309.433134
Enthalpy at 298.15 K (Hartree): -309.432189
Free energy at 298.15 K (Hartree): -309.470854
Heat capacity at 298.15 K (cal/mol K): 27.485
Atomization energy at 0 K (kcal/mol): -1671.483800629
Atomization energy at 298.15 K (kcal/mol): -1681.3714599421
Atomization enthalpy at 298.15 K (kcal/mol): -1690.261379945
Atomization free energy at 298.15 K (kcal/mol): -1564.318441118