Molecule SMILES: CCOCC(C)CC=O
Rotational constants A, B, C (GHz): 5.68401, 0.54106, 0.51655
Dipole moment mu (Debye): 3.1292
Isotropic polarizability alpha (Bohr^3): 84.92
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 2159.7385
Zero-point vibrational energy (Hartree): 0.201721
Internal energy at 0 K (Hartree): -425.437129
Internal energy at 298.15 K (Hartree): -425.425639
Enthalpy at 298.15 K (Hartree): -425.424695
Free energy at 298.15 K (Hartree): -425.475465
Heat capacity at 298.15 K (cal/mol K): 39.278
Atomization energy at 0 K (kcal/mol): -2118.9378782051
Atomization energy at 298.15 K (kcal/mol): -2132.1689054701
Atomization enthalpy at 298.15 K (kcal/mol): -2145.209797508
Atomization free energy at 298.15 K (kcal/mol): -1966.7412178361