Molecule SMILES: COC(CO)C#C
Rotational constants A, B, C (GHz): 3.28845, 2.17025, 1.37727
Dipole moment mu (Debye): 1.9971
Isotropic polarizability alpha (Bohr^3): 59.5
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2891
Electronic spatial extent r2 (Bohr^2): 859.9372
Zero-point vibrational energy (Hartree): 0.122623
Internal energy at 0 K (Hartree): -345.600227
Internal energy at 298.15 K (Hartree): -345.592004
Enthalpy at 298.15 K (Hartree): -345.591059
Free energy at 298.15 K (Hartree): -345.632634
Heat capacity at 298.15 K (cal/mol K): 28.896
Atomization energy at 0 K (kcal/mol): -1402.4983027251
Atomization energy at 298.15 K (kcal/mol): -1410.669724923
Atomization enthalpy at 298.15 K (kcal/mol): -1418.96727643
Atomization free energy at 298.15 K (kcal/mol): -1304.948263621