Molecule SMILES: C#CC(=O)C1COC1
Rotational constants A, B, C (GHz): 4.24991, 1.43935, 1.17166
Dipole moment mu (Debye): 3.357
Isotropic polarizability alpha (Bohr^3): 64.52
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0667
HOMO-LUMO gap (Hartree): 0.1889
Electronic spatial extent r2 (Bohr^2): 982.876
Zero-point vibrational energy (Hartree): 0.105343
Internal energy at 0 K (Hartree): -382.487565
Internal energy at 298.15 K (Hartree): -382.479665
Enthalpy at 298.15 K (Hartree): -382.47872
Free energy at 298.15 K (Hartree): -382.52132
Heat capacity at 298.15 K (cal/mol K): 27.121
Atomization energy at 0 K (kcal/mol): -1428.2964527331
Atomization energy at 298.15 K (kcal/mol): -1435.7826351031
Atomization enthalpy at 298.15 K (kcal/mol): -1443.486563096
Atomization free energy at 298.15 K (kcal/mol): -1335.836139128