Molecule SMILES: CC(CC=O)C1COC1
Rotational constants A, B, C (GHz): 3.83457, 0.78069, 0.68794
Dipole moment mu (Debye): 1.0597
Isotropic polarizability alpha (Bohr^3): 79.32
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1619.8107
Zero-point vibrational energy (Hartree): 0.180347
Internal energy at 0 K (Hartree): -424.214227
Internal energy at 298.15 K (Hartree): -424.204231
Enthalpy at 298.15 K (Hartree): -424.203287
Free energy at 298.15 K (Hartree): -424.250667
Heat capacity at 298.15 K (cal/mol K): 34.891
Atomization energy at 0 K (kcal/mol): -1979.4074870011
Atomization energy at 298.15 K (kcal/mol): -1991.798907224
Atomization enthalpy at 298.15 K (kcal/mol): -2003.653807252
Atomization free energy at 298.15 K (kcal/mol): -1839.3920313401