Molecule SMILES: CC1C(C#C)C1(C)C#C
Rotational constants A, B, C (GHz): 2.5068, 1.18784, 1.04866
Dipole moment mu (Debye): 0.6941
Isotropic polarizability alpha (Bohr^3): 90.81
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2605
Electronic spatial extent r2 (Bohr^2): 1254.1862
Zero-point vibrational energy (Hartree): 0.155011
Internal energy at 0 K (Hartree): -348.683665
Internal energy at 298.15 K (Hartree): -348.673369
Enthalpy at 298.15 K (Hartree): -348.672424
Free energy at 298.15 K (Hartree): -348.718311
Heat capacity at 298.15 K (cal/mol K): 38.281
Atomization energy at 0 K (kcal/mol): -1920.1693823831
Atomization energy at 298.15 K (kcal/mol): -1930.5966994361
Atomization enthalpy at 298.15 K (kcal/mol): -1941.264979945
Atomization free energy at 298.15 K (kcal/mol): -1792.9111846921