Molecule SMILES: CC1COC2C(O)C2O1
Rotational constants A, B, C (GHz): 2.72448, 1.46811, 1.29215
Dipole moment mu (Debye): 2.2068
Isotropic polarizability alpha (Bohr^3): 70.88
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): 0.0632
HOMO-LUMO gap (Hartree): 0.2803
Electronic spatial extent r2 (Bohr^2): 1068.8099
Zero-point vibrational energy (Hartree): 0.159306
Internal energy at 0 K (Hartree): -460.127276
Internal energy at 298.15 K (Hartree): -460.118985
Enthalpy at 298.15 K (Hartree): -460.118041
Free energy at 298.15 K (Hartree): -460.159878
Heat capacity at 298.15 K (cal/mol K): 32.185
Atomization energy at 0 K (kcal/mol): -1788.5117190931
Atomization energy at 298.15 K (kcal/mol): -1800.195309164
Atomization enthalpy at 298.15 K (kcal/mol): -1810.864217182
Atomization free energy at 298.15 K (kcal/mol): -1659.20282199