Molecule SMILES: CC1OC(CO)C11CC1
Rotational constants A, B, C (GHz): 2.26906, 1.33578, 1.02782
Dipole moment mu (Debye): 2.7084
Isotropic polarizability alpha (Bohr^3): 78.6
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 1257.2019
Zero-point vibrational energy (Hartree): 0.181434
Internal energy at 0 K (Hartree): -424.194024
Internal energy at 298.15 K (Hartree): -424.184658
Enthalpy at 298.15 K (Hartree): -424.183714
Free energy at 298.15 K (Hartree): -424.228337
Heat capacity at 298.15 K (cal/mol K): 35.278
Atomization energy at 0 K (kcal/mol): -1966.7299226741
Atomization energy at 298.15 K (kcal/mol): -1979.516673567
Atomization enthalpy at 298.15 K (kcal/mol): -1991.371573595
Atomization free energy at 298.15 K (kcal/mol): -1825.3797553701