Molecule SMILES: COC(=O)C(O)C#C
Rotational constants A, B, C (GHz): 3.1237, 1.55293, 1.16617
Dipole moment mu (Debye): 2.8521
Isotropic polarizability alpha (Bohr^3): 59.9
HOMO energy (Hartree): -0.2692
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.2609
Electronic spatial extent r2 (Bohr^2): 1016.0887
Zero-point vibrational energy (Hartree): 0.103959
Internal energy at 0 K (Hartree): -419.662043
Internal energy at 298.15 K (Hartree): -419.653132
Enthalpy at 298.15 K (Hartree): -419.652187
Free energy at 298.15 K (Hartree): -419.696179
Heat capacity at 298.15 K (cal/mol K): 30.471
Atomization energy at 0 K (kcal/mol): -1401.107115272
Atomization energy at 298.15 K (kcal/mol): -1407.9582585341
Atomization enthalpy at 298.15 K (kcal/mol): -1415.6621865271
Atomization free energy at 298.15 K (kcal/mol): -1308.629858924