Molecule SMILES: CC1(CC1C#C)C#C
Rotational constants A, B, C (GHz): 4.2636, 1.30612, 1.23486
Dipole moment mu (Debye): 0.4804
Isotropic polarizability alpha (Bohr^3): 79.53
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 1029.543
Zero-point vibrational energy (Hartree): 0.127278
Internal energy at 0 K (Hartree): -309.393137
Internal energy at 298.15 K (Hartree): -309.384514
Enthalpy at 298.15 K (Hartree): -309.38357
Free energy at 298.15 K (Hartree): -309.425668
Heat capacity at 298.15 K (cal/mol K): 32.511
Atomization energy at 0 K (kcal/mol): -1642.0511184931
Atomization energy at 298.15 K (kcal/mol): -1650.8619723621
Atomization enthalpy at 298.15 K (kcal/mol): -1659.752519874
Atomization free energy at 298.15 K (kcal/mol): -1535.963819444