Molecule SMILES: CC(O)COC(C)C
Rotational constants A, B, C (GHz): 4.0251, 0.95313, 0.81134
Dipole moment mu (Debye): 1.8703
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3282
Electronic spatial extent r2 (Bohr^2): 1468.427
Zero-point vibrational energy (Hartree): 0.19675
Internal energy at 0 K (Hartree): -387.342406
Internal energy at 298.15 K (Hartree): -387.3318
Enthalpy at 298.15 K (Hartree): -387.330856
Free energy at 298.15 K (Hartree): -387.378523
Heat capacity at 298.15 K (cal/mol K): 37.748
Atomization energy at 0 K (kcal/mol): -1963.346394146
Atomization energy at 298.15 K (kcal/mol): -1976.242959114
Atomization enthalpy at 298.15 K (kcal/mol): -1988.691482656
Atomization free energy at 298.15 K (kcal/mol): -1818.884409711