Molecule SMILES: CCOCC(C)(C)C=O
Rotational constants A, B, C (GHz): 2.87185, 0.82548, 0.75447
Dipole moment mu (Debye): 1.8656
Isotropic polarizability alpha (Bohr^3): 83.61
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1650.8327
Zero-point vibrational energy (Hartree): 0.201321
Internal energy at 0 K (Hartree): -425.440173
Internal energy at 298.15 K (Hartree): -425.428686
Enthalpy at 298.15 K (Hartree): -425.427742
Free energy at 298.15 K (Hartree): -425.477365
Heat capacity at 298.15 K (cal/mol K): 40.3
Atomization energy at 0 K (kcal/mol): -2120.8480156011
Atomization energy at 298.15 K (kcal/mol): -2134.0809253931
Atomization enthalpy at 298.15 K (kcal/mol): -2147.121817431
Atomization free energy at 298.15 K (kcal/mol): -1967.933484936