Molecule SMILES: CC(C)OC(=O)COC
Rotational constants A, B, C (GHz): 4.25465, 0.6959, 0.65099
Dipole moment mu (Debye): 2.6798
Isotropic polarizability alpha (Bohr^3): 77.49
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2806
Electronic spatial extent r2 (Bohr^2): 1825.2967
Zero-point vibrational energy (Hartree): 0.178518
Internal energy at 0 K (Hartree): -461.391762
Internal energy at 298.15 K (Hartree): -461.38065
Enthalpy at 298.15 K (Hartree): -461.379706
Free energy at 298.15 K (Hartree): -461.429365
Heat capacity at 298.15 K (cal/mol K): 37.985
Atomization energy at 0 K (kcal/mol): -1954.1364445531
Atomization energy at 298.15 K (kcal/mol): -1965.826937223
Atomization enthalpy at 298.15 K (kcal/mol): -1977.681837251
Atomization free energy at 298.15 K (kcal/mol): -1814.594758187