Molecule SMILES: C1OC2C3CC12CO3
Rotational constants A, B, C (GHz): 3.98632, 2.22554, 2.11647
Dipole moment mu (Debye): 2.4076
Isotropic polarizability alpha (Bohr^3): 64.32
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0432
HOMO-LUMO gap (Hartree): 0.2797
Electronic spatial extent r2 (Bohr^2): 715.5662
Zero-point vibrational energy (Hartree): 0.132189
Internal energy at 0 K (Hartree): -383.613007
Internal energy at 298.15 K (Hartree): -383.607277
Enthalpy at 298.15 K (Hartree): -383.606333
Free energy at 298.15 K (Hartree): -383.642451
Heat capacity at 298.15 K (cal/mol K): 24.015
Atomization energy at 0 K (kcal/mol): -1506.669816797
Atomization energy at 298.15 K (kcal/mol): -1517.294799185
Atomization enthalpy at 298.15 K (kcal/mol): -1526.185346697
Atomization free energy at 298.15 K (kcal/mol): -1398.133350121