Molecule SMILES: CC1C2OC(CO)OC12
Rotational constants A, B, C (GHz): 2.70086, 1.48239, 1.25704
Dipole moment mu (Debye): 2.2983
Isotropic polarizability alpha (Bohr^3): 71.03
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3284
Electronic spatial extent r2 (Bohr^2): 1076.0704
Zero-point vibrational energy (Hartree): 0.1593
Internal energy at 0 K (Hartree): -460.136531
Internal energy at 298.15 K (Hartree): -460.128163
Enthalpy at 298.15 K (Hartree): -460.127219
Free energy at 298.15 K (Hartree): -460.16942
Heat capacity at 298.15 K (cal/mol K): 31.989
Atomization energy at 0 K (kcal/mol): -1794.3193148881
Atomization energy at 298.15 K (kcal/mol): -1805.9545867661
Atomization enthalpy at 298.15 K (kcal/mol): -1816.623494784
Atomization free energy at 298.15 K (kcal/mol): -1665.190512868