Molecule SMILES: COC(CO)C(=O)C#C
Rotational constants A, B, C (GHz): 2.02639, 1.28041, 0.88281
Dipole moment mu (Debye): 2.0672
Isotropic polarizability alpha (Bohr^3): 72.76
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0688
HOMO-LUMO gap (Hartree): 0.1892
Electronic spatial extent r2 (Bohr^2): 1316.4524
Zero-point vibrational energy (Hartree): 0.131996
Internal energy at 0 K (Hartree): -458.917449
Internal energy at 298.15 K (Hartree): -458.907243
Enthalpy at 298.15 K (Hartree): -458.906299
Free energy at 298.15 K (Hartree): -458.953247
Heat capacity at 298.15 K (cal/mol K): 35.446
Atomization energy at 0 K (kcal/mol): -1657.1860080641
Atomization energy at 298.15 K (kcal/mol): -1665.890812912
Atomization enthalpy at 298.15 K (kcal/mol): -1675.3737289201
Atomization free energy at 298.15 K (kcal/mol): -1543.253591497