Molecule SMILES: C1C2OC3CCC(O3)C12
Rotational constants A, B, C (GHz): 2.65797, 1.96066, 1.6936
Dipole moment mu (Debye): 1.7572
Isotropic polarizability alpha (Bohr^3): 72.1
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3075
Electronic spatial extent r2 (Bohr^2): 899.8984
Zero-point vibrational energy (Hartree): 0.163025
Internal energy at 0 K (Hartree): -423.020222
Internal energy at 298.15 K (Hartree): -423.013622
Enthalpy at 298.15 K (Hartree): -423.012677
Free energy at 298.15 K (Hartree): -423.050975
Heat capacity at 298.15 K (cal/mol K): 27.881
Atomization energy at 0 K (kcal/mol): -1858.0102233701
Atomization energy at 298.15 K (kcal/mol): -1870.7555586691
Atomization enthalpy at 298.15 K (kcal/mol): -1881.423839178
Atomization free energy at 298.15 K (kcal/mol): -1727.7970857981