Molecule SMILES: CC12CC(O)C1(O)C2O
Rotational constants A, B, C (GHz): 2.39467, 1.4853, 1.19323
Dipole moment mu (Debye): 1.8351
Isotropic polarizability alpha (Bohr^3): 71.98
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.052
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 1109.3688
Zero-point vibrational energy (Hartree): 0.156805
Internal energy at 0 K (Hartree): -460.122803
Internal energy at 298.15 K (Hartree): -460.11326
Enthalpy at 298.15 K (Hartree): -460.112315
Free energy at 298.15 K (Hartree): -460.156397
Heat capacity at 298.15 K (cal/mol K): 36.166
Atomization energy at 0 K (kcal/mol): -1785.7048713361
Atomization energy at 298.15 K (kcal/mol): -1796.6028201391
Atomization enthalpy at 298.15 K (kcal/mol): -1807.2711006481
Atomization free energy at 298.15 K (kcal/mol): -1657.0184631611