Molecule SMILES: CC(CO)OC1CCC1
Rotational constants A, B, C (GHz): 3.32077, 0.82564, 0.78552
Dipole moment mu (Debye): 2.272
Isotropic polarizability alpha (Bohr^3): 82.88
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3243
Electronic spatial extent r2 (Bohr^2): 1596.9162
Zero-point vibrational energy (Hartree): 0.204676
Internal energy at 0 K (Hartree): -425.409892
Internal energy at 298.15 K (Hartree): -425.399761
Enthalpy at 298.15 K (Hartree): -425.398817
Free energy at 298.15 K (Hartree): -425.446086
Heat capacity at 298.15 K (cal/mol K): 37.259
Atomization energy at 0 K (kcal/mol): -2101.8464155721
Atomization energy at 298.15 K (kcal/mol): -2115.9302275681
Atomization enthalpy at 298.15 K (kcal/mol): -2128.971119606
Atomization free energy at 298.15 K (kcal/mol): -1948.305630925