Molecule SMILES: CC1OCOC2CC12
Rotational constants A, B, C (GHz): 3.21662, 2.23191, 1.52992
Dipole moment mu (Debye): 1.8492
Isotropic polarizability alpha (Bohr^3): 67.2
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.085
HOMO-LUMO gap (Hartree): 0.3333
Electronic spatial extent r2 (Bohr^2): 861.742
Zero-point vibrational energy (Hartree): 0.155112
Internal energy at 0 K (Hartree): -384.928186
Internal energy at 298.15 K (Hartree): -384.921073
Enthalpy at 298.15 K (Hartree): -384.920129
Free energy at 298.15 K (Hartree): -384.959261
Heat capacity at 298.15 K (cal/mol K): 27.877
Atomization energy at 0 K (kcal/mol): -1704.104855994
Atomization energy at 298.15 K (kcal/mol): -1715.639098923
Atomization enthalpy at 298.15 K (kcal/mol): -1725.715638445
Atomization free energy at 298.15 K (kcal/mol): -1583.220894725