Molecule SMILES: CC1(O)C(O)C11CCC1
Rotational constants A, B, C (GHz): 2.20424, 1.42154, 1.18268
Dipole moment mu (Debye): 1.9977
Isotropic polarizability alpha (Bohr^3): 79.33
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.2935
Electronic spatial extent r2 (Bohr^2): 1181.7298
Zero-point vibrational energy (Hartree): 0.180067
Internal energy at 0 K (Hartree): -424.193726
Internal energy at 298.15 K (Hartree): -424.183809
Enthalpy at 298.15 K (Hartree): -424.182865
Free energy at 298.15 K (Hartree): -424.228204
Heat capacity at 298.15 K (cal/mol K): 37.28
Atomization energy at 0 K (kcal/mol): -1966.5429249921
Atomization energy at 298.15 K (kcal/mol): -1978.983918426
Atomization enthalpy at 298.15 K (kcal/mol): -1990.838818454
Atomization free energy at 298.15 K (kcal/mol): -1825.2962966731