Molecule SMILES: COC1COC1(C)C
Rotational constants A, B, C (GHz): 3.21834, 1.52117, 1.35614
Dipole moment mu (Debye): 1.9768
Isotropic polarizability alpha (Bohr^3): 71.54
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3195
Electronic spatial extent r2 (Bohr^2): 1038.9334
Zero-point vibrational energy (Hartree): 0.174325
Internal energy at 0 K (Hartree): -386.12054
Internal energy at 298.15 K (Hartree): -386.111202
Enthalpy at 298.15 K (Hartree): -386.110258
Free energy at 298.15 K (Hartree): -386.154498
Heat capacity at 298.15 K (cal/mol K): 33.607
Atomization energy at 0 K (kcal/mol): -1824.466102266
Atomization energy at 298.15 K (kcal/mol): -1836.381243158
Atomization enthalpy at 298.15 K (kcal/mol): -1847.64377469
Atomization free energy at 298.15 K (kcal/mol): -1692.020287672