Molecule SMILES: OCC12CC(CCC1)O2
Rotational constants A, B, C (GHz): 3.04919, 1.35986, 1.20635
Dipole moment mu (Debye): 2.2958
Isotropic polarizability alpha (Bohr^3): 77.08
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.3168
Electronic spatial extent r2 (Bohr^2): 1123.2033
Zero-point vibrational energy (Hartree): 0.184813
Internal energy at 0 K (Hartree): -424.222644
Internal energy at 298.15 K (Hartree): -424.214585
Enthalpy at 298.15 K (Hartree): -424.21364
Free energy at 298.15 K (Hartree): -424.255046
Heat capacity at 298.15 K (cal/mol K): 32.349
Atomization energy at 0 K (kcal/mol): -1984.6892302541
Atomization energy at 298.15 K (kcal/mol): -1998.2961354101
Atomization enthalpy at 298.15 K (kcal/mol): -2010.150407929
Atomization free energy at 298.15 K (kcal/mol): -1842.1398932511