Molecule SMILES: C1C2OC3CC12CCO3
Rotational constants A, B, C (GHz): 2.63706, 2.06647, 1.60745
Dipole moment mu (Debye): 2.2559
Isotropic polarizability alpha (Bohr^3): 73.55
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 902.2365
Zero-point vibrational energy (Hartree): 0.162612
Internal energy at 0 K (Hartree): -422.995692
Internal energy at 298.15 K (Hartree): -422.989063
Enthalpy at 298.15 K (Hartree): -422.988119
Free energy at 298.15 K (Hartree): -423.026261
Heat capacity at 298.15 K (cal/mol K): 28.184
Atomization energy at 0 K (kcal/mol): -1842.6174276001
Atomization energy at 298.15 K (kcal/mol): -1855.344565138
Atomization enthalpy at 298.15 K (kcal/mol): -1866.013473156
Atomization free energy at 298.15 K (kcal/mol): -1712.2888283721