Molecule SMILES: OCC(O)(CC#C)C=O
Rotational constants A, B, C (GHz): 2.93134, 1.09882, 0.96038
Dipole moment mu (Debye): 1.4454
Isotropic polarizability alpha (Bohr^3): 70.31
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0426
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 1250.405
Zero-point vibrational energy (Hartree): 0.132266
Internal energy at 0 K (Hartree): -458.928277
Internal energy at 298.15 K (Hartree): -458.918505
Enthalpy at 298.15 K (Hartree): -458.917561
Free energy at 298.15 K (Hartree): -458.962969
Heat capacity at 298.15 K (cal/mol K): 35.617
Atomization energy at 0 K (kcal/mol): -1663.9806755161
Atomization energy at 298.15 K (kcal/mol): -1672.95781927
Atomization enthalpy at 298.15 K (kcal/mol): -1682.440735278
Atomization free energy at 298.15 K (kcal/mol): -1549.354233995