Molecule SMILES: CCOC(=O)C(O)C#C
Rotational constants A, B, C (GHz): 2.59686, 1.01168, 0.79983
Dipole moment mu (Debye): 3.1822
Isotropic polarizability alpha (Bohr^3): 71.22
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): -0.0058
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 1451.2497
Zero-point vibrational energy (Hartree): 0.132201
Internal energy at 0 K (Hartree): -458.956112
Internal energy at 298.15 K (Hartree): -458.94593
Enthalpy at 298.15 K (Hartree): -458.944985
Free energy at 298.15 K (Hartree): -458.992443
Heat capacity at 298.15 K (cal/mol K): 35.416
Atomization energy at 0 K (kcal/mol): -1681.4473885311
Atomization energy at 298.15 K (kcal/mol): -1690.167253595
Atomization enthalpy at 298.15 K (kcal/mol): -1699.649542094
Atomization free energy at 298.15 K (kcal/mol): -1567.849434261