Molecule SMILES: OCC12CC(COC1)O2
Rotational constants A, B, C (GHz): 3.15585, 1.39004, 1.23323
Dipole moment mu (Debye): 2.0729
Isotropic polarizability alpha (Bohr^3): 70.38
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0686
HOMO-LUMO gap (Hartree): 0.3053
Electronic spatial extent r2 (Bohr^2): 1069.1062
Zero-point vibrational energy (Hartree): 0.160554
Internal energy at 0 K (Hartree): -460.137583
Internal energy at 298.15 K (Hartree): -460.129717
Enthalpy at 298.15 K (Hartree): -460.128772
Free energy at 298.15 K (Hartree): -460.169931
Heat capacity at 298.15 K (cal/mol K): 30.853
Atomization energy at 0 K (kcal/mol): -1794.9794543561
Atomization energy at 298.15 K (kcal/mol): -1806.9297357521
Atomization enthalpy at 298.15 K (kcal/mol): -1817.598016261
Atomization free energy at 298.15 K (kcal/mol): -1665.5111699671