Molecule SMILES: CC1OCC1OC(C)=O
Rotational constants A, B, C (GHz): 3.16906, 1.06962, 0.87413
Dipole moment mu (Debye): 2.2215
Isotropic polarizability alpha (Bohr^3): 72.24
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 1354.2465
Zero-point vibrational energy (Hartree): 0.15667
Internal energy at 0 K (Hartree): -460.184832
Internal energy at 298.15 K (Hartree): -460.174977
Enthalpy at 298.15 K (Hartree): -460.174033
Free energy at 298.15 K (Hartree): -460.22144
Heat capacity at 298.15 K (cal/mol K): 33.882
Atomization energy at 0 K (kcal/mol): -1824.628627097
Atomization energy at 298.15 K (kcal/mol): -1835.330793092
Atomization enthalpy at 298.15 K (kcal/mol): -1845.99970111
Atomization free energy at 298.15 K (kcal/mol): -1697.833531048