Molecule SMILES: C#CC(CC1CC1)C#C
Rotational constants A, B, C (GHz): 2.6791, 1.03556, 0.78942
Dipole moment mu (Debye): 0.7007
Isotropic polarizability alpha (Bohr^3): 86.79
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.0353
HOMO-LUMO gap (Hartree): 0.292
Electronic spatial extent r2 (Bohr^2): 1452.9496
Zero-point vibrational energy (Hartree): 0.156324
Internal energy at 0 K (Hartree): -348.666905
Internal energy at 298.15 K (Hartree): -348.657122
Enthalpy at 298.15 K (Hartree): -348.656178
Free energy at 298.15 K (Hartree): -348.702036
Heat capacity at 298.15 K (cal/mol K): 36.328
Atomization energy at 0 K (kcal/mol): -1909.652331543
Atomization energy at 298.15 K (kcal/mol): -1920.4015607131
Atomization enthalpy at 298.15 K (kcal/mol): -1931.070468731
Atomization free energy at 298.15 K (kcal/mol): -1782.6984757171