Molecule SMILES: COCC(C)OC(C)=O
Rotational constants A, B, C (GHz): 3.10976, 0.83167, 0.72841
Dipole moment mu (Debye): 2.2364
Isotropic polarizability alpha (Bohr^3): 77.12
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.28
Electronic spatial extent r2 (Bohr^2): 1640.2588
Zero-point vibrational energy (Hartree): 0.178644
Internal energy at 0 K (Hartree): -461.396267
Internal energy at 298.15 K (Hartree): -461.385112
Enthalpy at 298.15 K (Hartree): -461.384168
Free energy at 298.15 K (Hartree): -461.434011
Heat capacity at 298.15 K (cal/mol K): 37.888
Atomization energy at 0 K (kcal/mol): -1956.9633725981
Atomization energy at 298.15 K (kcal/mol): -1968.626882381
Atomization enthalpy at 298.15 K (kcal/mol): -1980.481782409
Atomization free energy at 298.15 K (kcal/mol): -1817.510165001