Molecule SMILES: CC1CC2C(O)C(O)C12
Rotational constants A, B, C (GHz): 2.50107, 1.50052, 1.27394
Dipole moment mu (Debye): 2.1483
Isotropic polarizability alpha (Bohr^3): 77.72
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0499
HOMO-LUMO gap (Hartree): 0.2926
Electronic spatial extent r2 (Bohr^2): 1103.3884
Zero-point vibrational energy (Hartree): 0.182876
Internal energy at 0 K (Hartree): -424.193736
Internal energy at 298.15 K (Hartree): -424.18495
Enthalpy at 298.15 K (Hartree): -424.184006
Free energy at 298.15 K (Hartree): -424.226921
Heat capacity at 298.15 K (cal/mol K): 34.537
Atomization energy at 0 K (kcal/mol): -1966.5492000821
Atomization energy at 298.15 K (kcal/mol): -1979.6999061951
Atomization enthalpy at 298.15 K (kcal/mol): -1991.5548062231
Atomization free energy at 298.15 K (kcal/mol): -1824.4912026261