Molecule SMILES: CC(CO)OCC1CC1
Rotational constants A, B, C (GHz): 3.30599, 0.74495, 0.68881
Dipole moment mu (Debye): 2.2541
Isotropic polarizability alpha (Bohr^3): 83.23
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3331
Electronic spatial extent r2 (Bohr^2): 1751.134
Zero-point vibrational energy (Hartree): 0.204154
Internal energy at 0 K (Hartree): -425.403567
Internal energy at 298.15 K (Hartree): -425.393049
Enthalpy at 298.15 K (Hartree): -425.392105
Free energy at 298.15 K (Hartree): -425.440391
Heat capacity at 298.15 K (cal/mol K): 38.1
Atomization energy at 0 K (kcal/mol): -2097.8774211471
Atomization energy at 298.15 K (kcal/mol): -2111.7183871601
Atomization enthalpy at 298.15 K (kcal/mol): -2124.759279198
Atomization free energy at 298.15 K (kcal/mol): -1944.73196717