Molecule SMILES: CCOC(CO)C#C
Rotational constants A, B, C (GHz): 2.81078, 1.31378, 1.0325
Dipole moment mu (Debye): 2.3703
Isotropic polarizability alpha (Bohr^3): 71.07
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2886
Electronic spatial extent r2 (Bohr^2): 1196.2577
Zero-point vibrational energy (Hartree): 0.150451
Internal energy at 0 K (Hartree): -384.888548
Internal energy at 298.15 K (Hartree): -384.878875
Enthalpy at 298.15 K (Hartree): -384.87793
Free energy at 298.15 K (Hartree): -384.923797
Heat capacity at 298.15 K (cal/mol K): 33.919
Atomization energy at 0 K (kcal/mol): -1679.2316542521
Atomization energy at 298.15 K (kcal/mol): -1689.159474141
Atomization enthalpy at 298.15 K (kcal/mol): -1699.235386154
Atomization free energy at 298.15 K (kcal/mol): -1560.966915549