Molecule SMILES: OCC12CC3CC1C3O2
Rotational constants A, B, C (GHz): 3.58774, 1.37109, 1.33251
Dipole moment mu (Debye): 2.0948
Isotropic polarizability alpha (Bohr^3): 73.84
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.3139
Electronic spatial extent r2 (Bohr^2): 1033.1592
Zero-point vibrational energy (Hartree): 0.161087
Internal energy at 0 K (Hartree): -422.981599
Internal energy at 298.15 K (Hartree): -422.974357
Enthalpy at 298.15 K (Hartree): -422.973412
Free energy at 298.15 K (Hartree): -423.013258
Heat capacity at 298.15 K (cal/mol K): 29.577
Atomization energy at 0 K (kcal/mol): -1833.7739432631
Atomization energy at 298.15 K (kcal/mol): -1846.1164177841
Atomization enthalpy at 298.15 K (kcal/mol): -1856.784698293
Atomization free energy at 298.15 K (kcal/mol): -1704.129328845