Molecule SMILES: CCOCC(C)C(C)=O
Rotational constants A, B, C (GHz): 3.81882, 0.67326, 0.62666
Dipole moment mu (Debye): 1.761
Isotropic polarizability alpha (Bohr^3): 83.94
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0107
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 1898.3487
Zero-point vibrational energy (Hartree): 0.201648
Internal energy at 0 K (Hartree): -425.449164
Internal energy at 298.15 K (Hartree): -425.437496
Enthalpy at 298.15 K (Hartree): -425.436552
Free energy at 298.15 K (Hartree): -425.487421
Heat capacity at 298.15 K (cal/mol K): 40.068
Atomization energy at 0 K (kcal/mol): -2126.4899490201
Atomization energy at 298.15 K (kcal/mol): -2139.609279683
Atomization enthalpy at 298.15 K (kcal/mol): -2152.650171721
Atomization free energy at 298.15 K (kcal/mol): -1974.24371544