Molecule SMILES: CCOC(=O)C#CCO
Rotational constants A, B, C (GHz): 4.92419, 0.56377, 0.51069
Dipole moment mu (Debye): 3.5921
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.2703
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.2394
Electronic spatial extent r2 (Bohr^2): 2113.9487
Zero-point vibrational energy (Hartree): 0.13263
Internal energy at 0 K (Hartree): -458.953917
Internal energy at 298.15 K (Hartree): -458.94332
Enthalpy at 298.15 K (Hartree): -458.942376
Free energy at 298.15 K (Hartree): -458.992065
Heat capacity at 298.15 K (cal/mol K): 34.937
Atomization energy at 0 K (kcal/mol): -1680.0700062761
Atomization energy at 298.15 K (kcal/mol): -1688.5294551051
Atomization enthalpy at 298.15 K (kcal/mol): -1698.0123711131
Atomization free energy at 298.15 K (kcal/mol): -1567.6122358591