Molecule SMILES: CC12COC1CCOC2
Rotational constants A, B, C (GHz): 2.30437, 1.71839, 1.33847
Dipole moment mu (Debye): 0.9417
Isotropic polarizability alpha (Bohr^3): 77.46
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.3204
Electronic spatial extent r2 (Bohr^2): 1063.4615
Zero-point vibrational energy (Hartree): 0.184368
Internal energy at 0 K (Hartree): -424.216331
Internal energy at 298.15 K (Hartree): -424.20825
Enthalpy at 298.15 K (Hartree): -424.207306
Free energy at 298.15 K (Hartree): -424.248654
Heat capacity at 298.15 K (cal/mol K): 31.962
Atomization energy at 0 K (kcal/mol): -1980.7277659371
Atomization energy at 298.15 K (kcal/mol): -1994.3208658951
Atomization enthalpy at 298.15 K (kcal/mol): -2006.175765923
Atomization free energy at 298.15 K (kcal/mol): -1838.128855723