Molecule SMILES: O=C1CCC2C3CC12O3
Rotational constants A, B, C (GHz): 2.75119, 1.79718, 1.33147
Dipole moment mu (Debye): 4.0849
Isotropic polarizability alpha (Bohr^3): 72.5
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 966.861
Zero-point vibrational energy (Hartree): 0.136599
Internal energy at 0 K (Hartree): -421.750163
Internal energy at 298.15 K (Hartree): -421.74322
Enthalpy at 298.15 K (Hartree): -421.742276
Free energy at 298.15 K (Hartree): -421.781594
Heat capacity at 298.15 K (cal/mol K): 27.968
Atomization energy at 0 K (kcal/mol): -1688.8883902531
Atomization energy at 298.15 K (kcal/mol): -1699.6413844771
Atomization enthalpy at 298.15 K (kcal/mol): -1709.124300485
Atomization free energy at 298.15 K (kcal/mol): -1572.471665555