Molecule SMILES: CC1OC1C(O)C#C
Rotational constants A, B, C (GHz): 3.75519, 1.3558, 1.11393
Dipole moment mu (Debye): 1.3062
Isotropic polarizability alpha (Bohr^3): 67.22
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 1073.4431
Zero-point vibrational energy (Hartree): 0.127067
Internal energy at 0 K (Hartree): -383.675298
Internal energy at 298.15 K (Hartree): -383.666313
Enthalpy at 298.15 K (Hartree): -383.665369
Free energy at 298.15 K (Hartree): -383.709275
Heat capacity at 298.15 K (cal/mol K): 31.938
Atomization energy at 0 K (kcal/mol): -1545.7579799161
Atomization energy at 298.15 K (kcal/mol): -1554.340420509
Atomization enthalpy at 298.15 K (kcal/mol): -1563.230968021
Atomization free energy at 298.15 K (kcal/mol): -1440.066011537