Molecule SMILES: CC1OC(=O)OC1CO
Rotational constants A, B, C (GHz): 2.07665, 1.5821, 1.00042
Dipole moment mu (Debye): 4.2854
Isotropic polarizability alpha (Bohr^3): 64.22
HOMO energy (Hartree): -0.2802
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.3139
Electronic spatial extent r2 (Bohr^2): 1172.9007
Zero-point vibrational energy (Hartree): 0.135933
Internal energy at 0 K (Hartree): -496.151693
Internal energy at 298.15 K (Hartree): -496.14317
Enthalpy at 298.15 K (Hartree): -496.142226
Free energy at 298.15 K (Hartree): -496.185282
Heat capacity at 298.15 K (cal/mol K): 31.131
Atomization energy at 0 K (kcal/mol): -1667.5003734971
Atomization energy at 298.15 K (kcal/mol): -1677.2606484831
Atomization enthalpy at 298.15 K (kcal/mol): -1686.7435644911
Atomization free energy at 298.15 K (kcal/mol): -1551.925765877