Molecule SMILES: CC1(C)CC2(O)C(O)C12
Rotational constants A, B, C (GHz): 2.18836, 1.61263, 1.13668
Dipole moment mu (Debye): 2.0129
Isotropic polarizability alpha (Bohr^3): 78.71
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0636
HOMO-LUMO gap (Hartree): 0.2992
Electronic spatial extent r2 (Bohr^2): 1157.8002
Zero-point vibrational energy (Hartree): 0.179935
Internal energy at 0 K (Hartree): -424.193094
Internal energy at 298.15 K (Hartree): -424.183387
Enthalpy at 298.15 K (Hartree): -424.182442
Free energy at 298.15 K (Hartree): -424.226531
Heat capacity at 298.15 K (cal/mol K): 37.796
Atomization energy at 0 K (kcal/mol): -1966.146339304
Atomization energy at 298.15 K (kcal/mol): -1978.719109628
Atomization enthalpy at 298.15 K (kcal/mol): -1990.573382147
Atomization free energy at 298.15 K (kcal/mol): -1824.2464741161