Molecule SMILES: CC(O)COCC1CC1
Rotational constants A, B, C (GHz): 2.67026, 0.88087, 0.78516
Dipole moment mu (Debye): 0.5638
Isotropic polarizability alpha (Bohr^3): 82.25
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3173
Electronic spatial extent r2 (Bohr^2): 1586.6582
Zero-point vibrational energy (Hartree): 0.203745
Internal energy at 0 K (Hartree): -425.399107
Internal energy at 298.15 K (Hartree): -425.388512
Enthalpy at 298.15 K (Hartree): -425.387568
Free energy at 298.15 K (Hartree): -425.435793
Heat capacity at 298.15 K (cal/mol K): 38.562
Atomization energy at 0 K (kcal/mol): -2095.0787310071
Atomization energy at 298.15 K (kcal/mol): -2108.871378827
Atomization enthalpy at 298.15 K (kcal/mol): -2121.912270865
Atomization free energy at 298.15 K (kcal/mol): -1941.846680788