Molecule SMILES: CCOC(C=O)C(C)C
Rotational constants A, B, C (GHz): 2.03206, 1.09585, 0.75542
Dipole moment mu (Debye): 1.9568
Isotropic polarizability alpha (Bohr^3): 83.89
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1585.9492
Zero-point vibrational energy (Hartree): 0.201378
Internal energy at 0 K (Hartree): -425.43829
Internal energy at 298.15 K (Hartree): -425.426833
Enthalpy at 298.15 K (Hartree): -425.425889
Free energy at 298.15 K (Hartree): -425.475782
Heat capacity at 298.15 K (cal/mol K): 40.114
Atomization energy at 0 K (kcal/mol): -2119.6664161541
Atomization energy at 298.15 K (kcal/mol): -2132.918151216
Atomization enthalpy at 298.15 K (kcal/mol): -2145.959043254
Atomization free energy at 298.15 K (kcal/mol): -1966.9401381891