Molecule SMILES: C#CC1CCC1C#C
Rotational constants A, B, C (GHz): 2.55368, 2.07527, 1.30549
Dipole moment mu (Debye): 0.9194
Isotropic polarizability alpha (Bohr^3): 76.03
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.2872
Electronic spatial extent r2 (Bohr^2): 950.4122
Zero-point vibrational energy (Hartree): 0.128743
Internal energy at 0 K (Hartree): -309.388089
Internal energy at 298.15 K (Hartree): -309.380005
Enthalpy at 298.15 K (Hartree): -309.379061
Free energy at 298.15 K (Hartree): -309.420499
Heat capacity at 298.15 K (cal/mol K): 30.434
Atomization energy at 0 K (kcal/mol): -1638.883453061
Atomization energy at 298.15 K (kcal/mol): -1648.032534281
Atomization enthalpy at 298.15 K (kcal/mol): -1656.923081793
Atomization free energy at 298.15 K (kcal/mol): -1532.7202254231