Molecule SMILES: CC(O)C1OC(C)C1=O
Rotational constants A, B, C (GHz): 2.44152, 1.21679, 1.0973
Dipole moment mu (Debye): 1.8445
Isotropic polarizability alpha (Bohr^3): 72.06
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0361
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1217.8915
Zero-point vibrational energy (Hartree): 0.156261
Internal energy at 0 K (Hartree): -460.164312
Internal energy at 298.15 K (Hartree): -460.154562
Enthalpy at 298.15 K (Hartree): -460.153618
Free energy at 298.15 K (Hartree): -460.199279
Heat capacity at 298.15 K (cal/mol K): 35.291
Atomization energy at 0 K (kcal/mol): -1811.7521424171
Atomization energy at 298.15 K (kcal/mol): -1822.520196857
Atomization enthalpy at 298.15 K (kcal/mol): -1833.189104875
Atomization free energy at 298.15 K (kcal/mol): -1683.927304099