Molecule SMILES: C#CC1(COC1=O)C#C
Rotational constants A, B, C (GHz): 1.90187, 1.67203, 1.29387
Dipole moment mu (Debye): 3.5086
Isotropic polarizability alpha (Bohr^3): 70.28
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 1034.6301
Zero-point vibrational energy (Hartree): 0.086278
Internal energy at 0 K (Hartree): -419.366455
Internal energy at 298.15 K (Hartree): -419.358002
Enthalpy at 298.15 K (Hartree): -419.357058
Free energy at 298.15 K (Hartree): -419.399709
Heat capacity at 298.15 K (cal/mol K): 30.629
Atomization energy at 0 K (kcal/mol): -1448.793406709
Atomization energy at 298.15 K (kcal/mol): -1455.044651367
Atomization enthalpy at 298.15 K (kcal/mol): -1462.155583355
Atomization free energy at 298.15 K (kcal/mol): -1360.262554462