Molecule SMILES: OC1C(O)C23CC(O2)C13
Rotational constants A, B, C (GHz): 2.94632, 1.68278, 1.42972
Dipole moment mu (Debye): 2.951
Isotropic polarizability alpha (Bohr^3): 68.92
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.047
HOMO-LUMO gap (Hartree): 0.2933
Electronic spatial extent r2 (Bohr^2): 944.3914
Zero-point vibrational energy (Hartree): 0.135684
Internal energy at 0 K (Hartree): -458.827902
Internal energy at 298.15 K (Hartree): -458.820744
Enthalpy at 298.15 K (Hartree): -458.8198
Free energy at 298.15 K (Hartree): -458.859073
Heat capacity at 298.15 K (cal/mol K): 29.495
Atomization energy at 0 K (kcal/mol): -1600.9944596411
Atomization energy at 298.15 K (kcal/mol): -1611.611911921
Atomization enthalpy at 298.15 K (kcal/mol): -1621.094827929
Atomization free energy at 298.15 K (kcal/mol): -1484.158558931