Molecule SMILES: CC(O)C1C2CC(O)C12
Rotational constants A, B, C (GHz): 2.53474, 1.39128, 1.10421
Dipole moment mu (Debye): 3.3043
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0608
HOMO-LUMO gap (Hartree): 0.2978
Electronic spatial extent r2 (Bohr^2): 1187.5769
Zero-point vibrational energy (Hartree): 0.182238
Internal energy at 0 K (Hartree): -424.193919
Internal energy at 298.15 K (Hartree): -424.184865
Enthalpy at 298.15 K (Hartree): -424.18392
Free energy at 298.15 K (Hartree): -424.227369
Heat capacity at 298.15 K (cal/mol K): 35.363
Atomization energy at 0 K (kcal/mol): -1966.6640342291
Atomization energy at 298.15 K (kcal/mol): -1979.6465679301
Atomization enthalpy at 298.15 K (kcal/mol): -1991.500840449
Atomization free energy at 298.15 K (kcal/mol): -1824.772326658