Molecule SMILES: CCOC(C)C=O
Rotational constants A, B, C (GHz): 6.1447, 1.30461, 1.13324
Dipole moment mu (Debye): 2.8558
Isotropic polarizability alpha (Bohr^3): 61.87
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1048.3564
Zero-point vibrational energy (Hartree): 0.144791
Internal energy at 0 K (Hartree): -346.860539
Internal energy at 298.15 K (Hartree): -346.851712
Enthalpy at 298.15 K (Hartree): -346.850768
Free energy at 298.15 K (Hartree): -346.894502
Heat capacity at 298.15 K (cal/mol K): 29.742
Atomization energy at 0 K (kcal/mol): -1565.5038056191
Atomization energy at 298.15 K (kcal/mol): -1575.073317869
Atomization enthalpy at 298.15 K (kcal/mol): -1584.557488895
Atomization free energy at 298.15 K (kcal/mol): -1455.559208747