Molecule SMILES: CC(O)CC1OC1C
Rotational constants A, B, C (GHz): 3.72517, 1.07196, 0.97313
Dipole moment mu (Debye): 1.7368
Isotropic polarizability alpha (Bohr^3): 71.43
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0652
HOMO-LUMO gap (Hartree): 0.316
Electronic spatial extent r2 (Bohr^2): 1282.8523
Zero-point vibrational energy (Hartree): 0.174413
Internal energy at 0 K (Hartree): -386.126042
Internal energy at 298.15 K (Hartree): -386.116477
Enthalpy at 298.15 K (Hartree): -386.115533
Free energy at 298.15 K (Hartree): -386.160958
Heat capacity at 298.15 K (cal/mol K): 34.474
Atomization energy at 0 K (kcal/mol): -1827.918656784
Atomization energy at 298.15 K (kcal/mol): -1839.691353133
Atomization enthalpy at 298.15 K (kcal/mol): -1850.953884665
Atomization free energy at 298.15 K (kcal/mol): -1696.073995812