Molecule SMILES: C#CC1CC2(CCO2)C1
Rotational constants A, B, C (GHz): 5.44939, 0.87291, 0.86317
Dipole moment mu (Debye): 1.8723
Isotropic polarizability alpha (Bohr^3): 82.79
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0514
HOMO-LUMO gap (Hartree): 0.293
Electronic spatial extent r2 (Bohr^2): 1388.1556
Zero-point vibrational energy (Hartree): 0.158261
Internal energy at 0 K (Hartree): -385.830376
Internal energy at 298.15 K (Hartree): -385.821776
Enthalpy at 298.15 K (Hartree): -385.820832
Free energy at 298.15 K (Hartree): -385.864182
Heat capacity at 298.15 K (cal/mol K): 32.675
Atomization energy at 0 K (kcal/mol): -1875.5560025191
Atomization energy at 298.15 K (kcal/mol): -1887.0469473271
Atomization enthalpy at 298.15 K (kcal/mol): -1897.715855345
Atomization free energy at 298.15 K (kcal/mol): -1747.5146735961