Molecule SMILES: O=C1OC2C3CC(O3)C12
Rotational constants A, B, C (GHz): 3.88205, 1.59454, 1.45288
Dipole moment mu (Debye): 5.2572
Isotropic polarizability alpha (Bohr^3): 63.43
HOMO energy (Hartree): -0.2698
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 893.8762
Zero-point vibrational energy (Hartree): 0.114889
Internal energy at 0 K (Hartree): -457.756845
Internal energy at 298.15 K (Hartree): -457.750773
Enthalpy at 298.15 K (Hartree): -457.749829
Free energy at 298.15 K (Hartree): -457.787324
Heat capacity at 298.15 K (cal/mol K): 24.566
Atomization energy at 0 K (kcal/mol): -1556.7481725421
Atomization energy at 298.15 K (kcal/mol): -1566.269994108
Atomization enthalpy at 298.15 K (kcal/mol): -1574.566918106
Atomization free energy at 298.15 K (kcal/mol): -1452.8489973761