Molecule SMILES: CC12COC1C1COC21
Rotational constants A, B, C (GHz): 2.71244, 1.76312, 1.49575
Dipole moment mu (Debye): 2.0924
Isotropic polarizability alpha (Bohr^3): 73.78
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0587
HOMO-LUMO gap (Hartree): 0.3003
Electronic spatial extent r2 (Bohr^2): 968.8553
Zero-point vibrational energy (Hartree): 0.159989
Internal energy at 0 K (Hartree): -422.963277
Internal energy at 298.15 K (Hartree): -422.955794
Enthalpy at 298.15 K (Hartree): -422.95485
Free energy at 298.15 K (Hartree): -422.994942
Heat capacity at 298.15 K (cal/mol K): 29.723
Atomization energy at 0 K (kcal/mol): -1822.2767233651
Atomization energy at 298.15 K (kcal/mol): -1834.4679682171
Atomization enthalpy at 298.15 K (kcal/mol): -1845.136876235
Atomization free energy at 298.15 K (kcal/mol): -1692.635874001