Molecule SMILES: CC1(C)CC(CO)CO1
Rotational constants A, B, C (GHz): 3.4697, 0.91327, 0.88603
Dipole moment mu (Debye): 2.6108
Isotropic polarizability alpha (Bohr^3): 81.84
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.3103
Electronic spatial extent r2 (Bohr^2): 1456.1982
Zero-point vibrational energy (Hartree): 0.204476
Internal energy at 0 K (Hartree): -425.439699
Internal energy at 298.15 K (Hartree): -425.42954
Enthalpy at 298.15 K (Hartree): -425.428596
Free energy at 298.15 K (Hartree): -425.475517
Heat capacity at 298.15 K (cal/mol K): 37.964
Atomization energy at 0 K (kcal/mol): -2120.5505763351
Atomization energy at 298.15 K (kcal/mol): -2134.6168180791
Atomization enthalpy at 298.15 K (kcal/mol): -2147.6577101171
Atomization free energy at 298.15 K (kcal/mol): -1966.7738483041