Molecule SMILES: CC(=O)CC1OC1C#C
Rotational constants A, B, C (GHz): 3.36295, 0.89315, 0.75646
Dipole moment mu (Debye): 3.3175
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 1482.9725
Zero-point vibrational energy (Hartree): 0.131464
Internal energy at 0 K (Hartree): -421.788642
Internal energy at 298.15 K (Hartree): -421.77887
Enthalpy at 298.15 K (Hartree): -421.777926
Free energy at 298.15 K (Hartree): -421.824952
Heat capacity at 298.15 K (cal/mol K): 34.283
Atomization energy at 0 K (kcal/mol): -1713.034309064
Atomization energy at 298.15 K (kcal/mol): -1722.012080327
Atomization enthalpy at 298.15 K (kcal/mol): -1731.494996335
Atomization free energy at 298.15 K (kcal/mol): -1599.679200777