Molecule SMILES: CC(CO)OC1COC1
Rotational constants A, B, C (GHz): 3.32242, 0.8315, 0.78858
Dipole moment mu (Debye): 1.7927
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0614
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 1539.45
Zero-point vibrational energy (Hartree): 0.180734
Internal energy at 0 K (Hartree): -461.325185
Internal energy at 298.15 K (Hartree): -461.315175
Enthalpy at 298.15 K (Hartree): -461.314231
Free energy at 298.15 K (Hartree): -461.36167
Heat capacity at 298.15 K (cal/mol K): 35.511
Atomization energy at 0 K (kcal/mol): -1912.3587778601
Atomization energy at 298.15 K (kcal/mol): -1924.740785448
Atomization enthalpy at 298.15 K (kcal/mol): -1936.595685476
Atomization free energy at 298.15 K (kcal/mol): -1772.115536432