Molecule SMILES: CC(O)CC1CC(=O)O1
Rotational constants A, B, C (GHz): 4.1445, 0.76979, 0.75811
Dipole moment mu (Debye): 3.9699
Isotropic polarizability alpha (Bohr^3): 72.65
HOMO energy (Hartree): -0.2705
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2858
Electronic spatial extent r2 (Bohr^2): 1560.3703
Zero-point vibrational energy (Hartree): 0.157569
Internal energy at 0 K (Hartree): -460.196556
Internal energy at 298.15 K (Hartree): -460.18713
Enthalpy at 298.15 K (Hartree): -460.186186
Free energy at 298.15 K (Hartree): -460.231524
Heat capacity at 298.15 K (cal/mol K): 34.27
Atomization energy at 0 K (kcal/mol): -1831.9855426131
Atomization energy at 298.15 K (kcal/mol): -1842.9569099691
Atomization enthalpy at 298.15 K (kcal/mol): -1853.625817987
Atomization free energy at 298.15 K (kcal/mol): -1704.161331804