Molecule SMILES: OCC12CC3C1COC23
Rotational constants A, B, C (GHz): 2.46101, 1.9328, 1.40759
Dipole moment mu (Debye): 2.0216
Isotropic polarizability alpha (Bohr^3): 74.27
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.324
Electronic spatial extent r2 (Bohr^2): 972.2207
Zero-point vibrational energy (Hartree): 0.161357
Internal energy at 0 K (Hartree): -422.97712
Internal energy at 298.15 K (Hartree): -422.969816
Enthalpy at 298.15 K (Hartree): -422.968872
Free energy at 298.15 K (Hartree): -423.008693
Heat capacity at 298.15 K (cal/mol K): 29.54
Atomization energy at 0 K (kcal/mol): -1830.9633304521
Atomization energy at 298.15 K (kcal/mol): -1843.2668994151
Atomization enthalpy at 298.15 K (kcal/mol): -1853.935807433
Atomization free energy at 298.15 K (kcal/mol): -1701.2647502601