Molecule SMILES: COCC(O)C(O)C#C
Rotational constants A, B, C (GHz): 3.69399, 0.81312, 0.69509
Dipole moment mu (Debye): 1.7205
Isotropic polarizability alpha (Bohr^3): 75.14
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2905
Electronic spatial extent r2 (Bohr^2): 1609.5922
Zero-point vibrational energy (Hartree): 0.15511
Internal energy at 0 K (Hartree): -460.102358
Internal energy at 298.15 K (Hartree): -460.091524
Enthalpy at 298.15 K (Hartree): -460.09058
Free energy at 298.15 K (Hartree): -460.138686
Heat capacity at 298.15 K (cal/mol K): 38.223
Atomization energy at 0 K (kcal/mol): -1772.8754498311
Atomization energy at 298.15 K (kcal/mol): -1782.963284515
Atomization enthalpy at 298.15 K (kcal/mol): -1793.632192533
Atomization free energy at 298.15 K (kcal/mol): -1645.9046512621