Molecule SMILES: C#CC1CC2C3CC3C12
Rotational constants A, B, C (GHz): 2.92813, 1.54884, 1.28274
Dipole moment mu (Debye): 0.8964
Isotropic polarizability alpha (Bohr^3): 83.8
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0493
HOMO-LUMO gap (Hartree): 0.2822
Electronic spatial extent r2 (Bohr^2): 1041.5182
Zero-point vibrational energy (Hartree): 0.159752
Internal energy at 0 K (Hartree): -348.663265
Internal energy at 298.15 K (Hartree): -348.655694
Enthalpy at 298.15 K (Hartree): -348.65475
Free energy at 298.15 K (Hartree): -348.695001
Heat capacity at 298.15 K (cal/mol K): 31.144
Atomization energy at 0 K (kcal/mol): -1907.3681987831
Atomization energy at 298.15 K (kcal/mol): -1919.5054778611
Atomization enthalpy at 298.15 K (kcal/mol): -1930.174385879
Atomization free energy at 298.15 K (kcal/mol): -1778.2839499021