Molecule SMILES: CCOCC(CC)C=O
Rotational constants A, B, C (GHz): 3.09093, 0.73066, 0.62213
Dipole moment mu (Debye): 3.4852
Isotropic polarizability alpha (Bohr^3): 84.52
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0151
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 1885.4129
Zero-point vibrational energy (Hartree): 0.201948
Internal energy at 0 K (Hartree): -425.436753
Internal energy at 298.15 K (Hartree): -425.425256
Enthalpy at 298.15 K (Hartree): -425.424312
Free energy at 298.15 K (Hartree): -425.474907
Heat capacity at 298.15 K (cal/mol K): 39.312
Atomization energy at 0 K (kcal/mol): -2118.7019348211
Atomization energy at 298.15 K (kcal/mol): -2131.928569523
Atomization enthalpy at 298.15 K (kcal/mol): -2144.969461561
Atomization free energy at 298.15 K (kcal/mol): -1966.391067814