Molecule SMILES: CC1OC23CC12OCC3
Rotational constants A, B, C (GHz): 3.1148, 1.52091, 1.40894
Dipole moment mu (Debye): 0.7341
Isotropic polarizability alpha (Bohr^3): 73.98
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.056
HOMO-LUMO gap (Hartree): 0.2815
Electronic spatial extent r2 (Bohr^2): 1017.8518
Zero-point vibrational energy (Hartree): 0.1593
Internal energy at 0 K (Hartree): -422.968768
Internal energy at 298.15 K (Hartree): -422.961
Enthalpy at 298.15 K (Hartree): -422.960056
Free energy at 298.15 K (Hartree): -423.000707
Heat capacity at 298.15 K (cal/mol K): 30.846
Atomization energy at 0 K (kcal/mol): -1825.7223752841
Atomization energy at 298.15 K (kcal/mol): -1837.734780071
Atomization enthalpy at 298.15 K (kcal/mol): -1848.403688089
Atomization free energy at 298.15 K (kcal/mol): -1696.253463386