Molecule SMILES: C#CC1(C(=O)CO1)C#C
Rotational constants A, B, C (GHz): 1.8588, 1.69023, 1.32311
Dipole moment mu (Debye): 0.5906
Isotropic polarizability alpha (Bohr^3): 72.57
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0488
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1033.8365
Zero-point vibrational energy (Hartree): 0.084603
Internal energy at 0 K (Hartree): -419.333847
Internal energy at 298.15 K (Hartree): -419.325165
Enthalpy at 298.15 K (Hartree): -419.32422
Free energy at 298.15 K (Hartree): -419.36743
Heat capacity at 298.15 K (cal/mol K): 31.347
Atomization energy at 0 K (kcal/mol): -1428.331593237
Atomization energy at 298.15 K (kcal/mol): -1434.4391383341
Atomization enthalpy at 298.15 K (kcal/mol): -1441.5494428131
Atomization free energy at 298.15 K (kcal/mol): -1340.007191451