Molecule SMILES: CC#CC1(CC1)C#C
Rotational constants A, B, C (GHz): 3.2974, 1.27364, 0.99622
Dipole moment mu (Debye): 0.9147
Isotropic polarizability alpha (Bohr^3): 81.26
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0351
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1200.9999
Zero-point vibrational energy (Hartree): 0.127562
Internal energy at 0 K (Hartree): -309.397361
Internal energy at 298.15 K (Hartree): -309.388319
Enthalpy at 298.15 K (Hartree): -309.387375
Free energy at 298.15 K (Hartree): -309.432264
Heat capacity at 298.15 K (cal/mol K): 32.09
Atomization energy at 0 K (kcal/mol): -1644.701716509
Atomization energy at 298.15 K (kcal/mol): -1653.2496441071
Atomization enthalpy at 298.15 K (kcal/mol): -1662.140191619
Atomization free energy at 298.15 K (kcal/mol): -1540.102868808