Molecule SMILES: CC(CO)C(C)OC=O
Rotational constants A, B, C (GHz): 2.4576, 0.89214, 0.79474
Dipole moment mu (Debye): 3.0175
Isotropic polarizability alpha (Bohr^3): 76.23
HOMO energy (Hartree): -0.27
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.276
Electronic spatial extent r2 (Bohr^2): 1531.7742
Zero-point vibrational energy (Hartree): 0.179255
Internal energy at 0 K (Hartree): -461.38648
Internal energy at 298.15 K (Hartree): -461.375491
Enthalpy at 298.15 K (Hartree): -461.374547
Free energy at 298.15 K (Hartree): -461.42349
Heat capacity at 298.15 K (cal/mol K): 38.383
Atomization energy at 0 K (kcal/mol): -1950.8219420151
Atomization energy at 298.15 K (kcal/mol): -1962.5896182921
Atomization enthalpy at 298.15 K (kcal/mol): -1974.4445183201
Atomization free energy at 298.15 K (kcal/mol): -1810.9081428121