Molecule SMILES: CC12COC1COC2
Rotational constants A, B, C (GHz): 2.84457, 2.3635, 1.71816
Dipole moment mu (Debye): 1.6785
Isotropic polarizability alpha (Bohr^3): 66.47
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.3207
Electronic spatial extent r2 (Bohr^2): 829.8085
Zero-point vibrational energy (Hartree): 0.154994
Internal energy at 0 K (Hartree): -384.924085
Internal energy at 298.15 K (Hartree): -384.916888
Enthalpy at 298.15 K (Hartree): -384.915944
Free energy at 298.15 K (Hartree): -384.955451
Heat capacity at 298.15 K (cal/mol K): 27.48
Atomization energy at 0 K (kcal/mol): -1701.531441585
Atomization energy at 298.15 K (kcal/mol): -1713.012973758
Atomization enthalpy at 298.15 K (kcal/mol): -1723.0895132801
Atomization free energy at 298.15 K (kcal/mol): -1580.830085435