Molecule SMILES: C#CC1(CC(=O)C1)C#C
Rotational constants A, B, C (GHz): 2.31642, 1.36816, 1.00397
Dipole moment mu (Debye): 2.0082
Isotropic polarizability alpha (Bohr^3): 78.03
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1174.0278
Zero-point vibrational energy (Hartree): 0.108166
Internal energy at 0 K (Hartree): -383.421864
Internal energy at 298.15 K (Hartree): -383.412922
Enthalpy at 298.15 K (Hartree): -383.411978
Free energy at 298.15 K (Hartree): -383.457009
Heat capacity at 298.15 K (cal/mol K): 33.305
Atomization energy at 0 K (kcal/mol): -1619.8962857391
Atomization energy at 298.15 K (kcal/mol): -1627.618411493
Atomization enthalpy at 298.15 K (kcal/mol): -1635.915335491
Atomization free energy at 298.15 K (kcal/mol): -1519.437114911