Molecule SMILES: C1C2OCC3CC(O3)C12
Rotational constants A, B, C (GHz): 2.657, 1.98726, 1.47102
Dipole moment mu (Debye): 2.3876
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.3151
Electronic spatial extent r2 (Bohr^2): 941.5321
Zero-point vibrational energy (Hartree): 0.161826
Internal energy at 0 K (Hartree): -422.986588
Internal energy at 298.15 K (Hartree): -422.979701
Enthalpy at 298.15 K (Hartree): -422.978757
Free energy at 298.15 K (Hartree): -423.017559
Heat capacity at 298.15 K (cal/mol K): 28.483
Atomization energy at 0 K (kcal/mol): -1836.9045856641
Atomization energy at 298.15 K (kcal/mol): -1849.46982588
Atomization enthalpy at 298.15 K (kcal/mol): -1860.138733898
Atomization free energy at 298.15 K (kcal/mol): -1706.8282450541