Molecule SMILES: CC12OC(C)(C1O)C2O
Rotational constants A, B, C (GHz): 1.92569, 1.78958, 1.29624
Dipole moment mu (Debye): 2.2951
Isotropic polarizability alpha (Bohr^3): 72.19
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0604
HOMO-LUMO gap (Hartree): 0.3055
Electronic spatial extent r2 (Bohr^2): 1085.9539
Zero-point vibrational energy (Hartree): 0.156269
Internal energy at 0 K (Hartree): -460.109457
Internal energy at 298.15 K (Hartree): -460.100071
Enthalpy at 298.15 K (Hartree): -460.099127
Free energy at 298.15 K (Hartree): -460.142766
Heat capacity at 298.15 K (cal/mol K): 35.8
Atomization energy at 0 K (kcal/mol): -1777.3301362221
Atomization energy at 298.15 K (kcal/mol): -1788.3266039381
Atomization enthalpy at 298.15 K (kcal/mol): -1798.9955119561
Atomization free energy at 298.15 K (kcal/mol): -1648.464887982