Molecule SMILES: C#CCOCC=O
Rotational constants A, B, C (GHz): 15.48072, 0.95573, 0.91041
Dipole moment mu (Debye): 2.5637
Isotropic polarizability alpha (Bohr^3): 57.4
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1165.3498
Zero-point vibrational energy (Hartree): 0.09754
Internal energy at 0 K (Hartree): -344.404557
Internal energy at 298.15 K (Hartree): -344.396448
Enthalpy at 298.15 K (Hartree): -344.395504
Free energy at 298.15 K (Hartree): -344.437946
Heat capacity at 298.15 K (cal/mol K): 26.44
Atomization energy at 0 K (kcal/mol): -1280.056236609
Atomization energy at 298.15 K (kcal/mol): -1286.5220893451
Atomization enthalpy at 298.15 K (kcal/mol): -1293.634276351
Atomization free energy at 298.15 K (kcal/mol): -1196.4933731151