Molecule SMILES: CC(O)C1COC1CO
Rotational constants A, B, C (GHz): 2.5803, 1.11341, 0.84792
Dipole moment mu (Debye): 3.6539
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0561
HOMO-LUMO gap (Hartree): 0.3011
Electronic spatial extent r2 (Bohr^2): 1392.5689
Zero-point vibrational energy (Hartree): 0.181149
Internal energy at 0 K (Hartree): -461.334561
Internal energy at 298.15 K (Hartree): -461.324499
Enthalpy at 298.15 K (Hartree): -461.323555
Free energy at 298.15 K (Hartree): -461.370085
Heat capacity at 298.15 K (cal/mol K): 36.524
Atomization energy at 0 K (kcal/mol): -1918.2423022441
Atomization energy at 298.15 K (kcal/mol): -1930.5916793641
Atomization enthalpy at 298.15 K (kcal/mol): -1942.4465793921
Atomization free energy at 298.15 K (kcal/mol): -1777.3960246671