Molecule SMILES: CC1OCC2(CO)OC12
Rotational constants A, B, C (GHz): 4.01104, 1.09886, 0.98223
Dipole moment mu (Debye): 2.0741
Isotropic polarizability alpha (Bohr^3): 71.44
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.3251
Electronic spatial extent r2 (Bohr^2): 1245.6387
Zero-point vibrational energy (Hartree): 0.158438
Internal energy at 0 K (Hartree): -460.146346
Internal energy at 298.15 K (Hartree): -460.137543
Enthalpy at 298.15 K (Hartree): -460.136599
Free energy at 298.15 K (Hartree): -460.180023
Heat capacity at 298.15 K (cal/mol K): 32.835
Atomization energy at 0 K (kcal/mol): -1800.4783157231
Atomization energy at 298.15 K (kcal/mol): -1811.8406211861
Atomization enthalpy at 298.15 K (kcal/mol): -1822.509529204
Atomization free energy at 298.15 K (kcal/mol): -1671.8439907951