Molecule SMILES: COC12CC1OCOC2
Rotational constants A, B, C (GHz): 3.24283, 1.32987, 1.11716
Dipole moment mu (Debye): 1.7768
Isotropic polarizability alpha (Bohr^3): 71.13
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0855
HOMO-LUMO gap (Hartree): 0.3318
Electronic spatial extent r2 (Bohr^2): 1133.3561
Zero-point vibrational energy (Hartree): 0.15931
Internal energy at 0 K (Hartree): -460.126497
Internal energy at 298.15 K (Hartree): -460.11816
Enthalpy at 298.15 K (Hartree): -460.117215
Free energy at 298.15 K (Hartree): -460.159414
Heat capacity at 298.15 K (cal/mol K): 31.6
Atomization energy at 0 K (kcal/mol): -1788.022889582
Atomization energy at 298.15 K (kcal/mol): -1799.6776142391
Atomization enthalpy at 298.15 K (kcal/mol): -1810.345894748
Atomization free energy at 298.15 K (kcal/mol): -1658.911657814