Molecule SMILES: CC1(O)C2COCC1O2
Rotational constants A, B, C (GHz): 2.60112, 1.67732, 1.51976
Dipole moment mu (Debye): 2.0935
Isotropic polarizability alpha (Bohr^3): 70.34
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 971.3033
Zero-point vibrational energy (Hartree): 0.159041
Internal energy at 0 K (Hartree): -460.135203
Internal energy at 298.15 K (Hartree): -460.127086
Enthalpy at 298.15 K (Hartree): -460.126142
Free energy at 298.15 K (Hartree): -460.167156
Heat capacity at 298.15 K (cal/mol K): 32.141
Atomization energy at 0 K (kcal/mol): -1793.4859829361
Atomization energy at 298.15 K (kcal/mol): -1805.2787595731
Atomization enthalpy at 298.15 K (kcal/mol): -1815.9476675911
Atomization free energy at 298.15 K (kcal/mol): -1663.769832492