Molecule SMILES: CC12CC1(O)C1(O)CC21
Rotational constants A, B, C (GHz): 2.45427, 1.63775, 1.3549
Dipole moment mu (Debye): 0.8024
Isotropic polarizability alpha (Bohr^3): 75.32
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.303
Electronic spatial extent r2 (Bohr^2): 1038.9076
Zero-point vibrational energy (Hartree): 0.157391
Internal energy at 0 K (Hartree): -422.976257
Internal energy at 298.15 K (Hartree): -422.967327
Enthalpy at 298.15 K (Hartree): -422.966383
Free energy at 298.15 K (Hartree): -423.009014
Heat capacity at 298.15 K (cal/mol K): 34.849
Atomization energy at 0 K (kcal/mol): -1830.421790185
Atomization energy at 298.15 K (kcal/mol): -1841.705029514
Atomization enthalpy at 298.15 K (kcal/mol): -1852.3739375321
Atomization free energy at 298.15 K (kcal/mol): -1701.466180649