Molecule SMILES: OC12C3OC1C1(CO1)C23
Rotational constants A, B, C (GHz): 3.13648, 1.59757, 1.31778
Dipole moment mu (Debye): 1.7031
Isotropic polarizability alpha (Bohr^3): 64.6
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.06
HOMO-LUMO gap (Hartree): 0.2935
Electronic spatial extent r2 (Bohr^2): 957.7488
Zero-point vibrational energy (Hartree): 0.111497
Internal energy at 0 K (Hartree): -457.646156
Internal energy at 298.15 K (Hartree): -457.639165
Enthalpy at 298.15 K (Hartree): -457.63822
Free energy at 298.15 K (Hartree): -457.677375
Heat capacity at 298.15 K (cal/mol K): 27.934
Atomization energy at 0 K (kcal/mol): -1487.2898288411
Atomization energy at 298.15 K (kcal/mol): -1496.234969636
Atomization enthalpy at 298.15 K (kcal/mol): -1504.531266125
Atomization free energy at 298.15 K (kcal/mol): -1383.855010335