Molecule SMILES: CCOCC=O
Rotational constants A, B, C (GHz): 18.93096, 1.35129, 1.29188
Dipole moment mu (Debye): 2.899
Isotropic polarizability alpha (Bohr^3): 51.36
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 890.8485
Zero-point vibrational energy (Hartree): 0.11665
Internal energy at 0 K (Hartree): -307.567279
Internal energy at 298.15 K (Hartree): -307.559743
Enthalpy at 298.15 K (Hartree): -307.558799
Free energy at 298.15 K (Hartree): -307.599503
Heat capacity at 298.15 K (cal/mol K): 24.186
Atomization energy at 0 K (kcal/mol): -1285.671187141
Atomization energy at 298.15 K (kcal/mol): -1293.384527769
Atomization enthalpy at 298.15 K (kcal/mol): -1301.090338289
Atomization free energy at 298.15 K (kcal/mol): -1197.133432295