Molecule SMILES: COC(C#C)C(O)C=O
Rotational constants A, B, C (GHz): 2.44222, 1.22218, 0.91905
Dipole moment mu (Debye): 3.0366
Isotropic polarizability alpha (Bohr^3): 72.03
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 1274.2659
Zero-point vibrational energy (Hartree): 0.13107
Internal energy at 0 K (Hartree): -458.913128
Internal energy at 298.15 K (Hartree): -458.902952
Enthalpy at 298.15 K (Hartree): -458.902008
Free energy at 298.15 K (Hartree): -458.948639
Heat capacity at 298.15 K (cal/mol K): 35.517
Atomization energy at 0 K (kcal/mol): -1654.474541675
Atomization energy at 298.15 K (kcal/mol): -1663.1981717931
Atomization enthalpy at 298.15 K (kcal/mol): -1672.6810878011
Atomization free energy at 298.15 K (kcal/mol): -1540.362030025