Molecule SMILES: CC1(O)C2CC3(CO3)C12
Rotational constants A, B, C (GHz): 3.29175, 1.24915, 1.17697
Dipole moment mu (Debye): 2.04
Isotropic polarizability alpha (Bohr^3): 75.96
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.3184
Electronic spatial extent r2 (Bohr^2): 1128.7301
Zero-point vibrational energy (Hartree): 0.157443
Internal energy at 0 K (Hartree): -422.969363
Internal energy at 298.15 K (Hartree): -422.960873
Enthalpy at 298.15 K (Hartree): -422.959929
Free energy at 298.15 K (Hartree): -423.001909
Heat capacity at 298.15 K (cal/mol K): 33.488
Atomization energy at 0 K (kcal/mol): -1826.0957431391
Atomization energy at 298.15 K (kcal/mol): -1837.655086428
Atomization enthalpy at 298.15 K (kcal/mol): -1848.323994446
Atomization free energy at 298.15 K (kcal/mol): -1697.007729204