Molecule SMILES: OCC12CC3C1CCC23
Rotational constants A, B, C (GHz): 2.70967, 1.50936, 1.29043
Dipole moment mu (Debye): 1.3957
Isotropic polarizability alpha (Bohr^3): 82.3
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3362
Electronic spatial extent r2 (Bohr^2): 1085.1534
Zero-point vibrational energy (Hartree): 0.184528
Internal energy at 0 K (Hartree): -387.054133
Internal energy at 298.15 K (Hartree): -387.046211
Enthalpy at 298.15 K (Hartree): -387.045267
Free energy at 298.15 K (Hartree): -387.086608
Heat capacity at 298.15 K (cal/mol K): 31.522
Atomization energy at 0 K (kcal/mol): -2015.622913918
Atomization energy at 298.15 K (kcal/mol): -2029.3164153161
Atomization enthalpy at 298.15 K (kcal/mol): -2041.171315344
Atomization free energy at 298.15 K (kcal/mol): -1873.375408744