Molecule SMILES: COC1COCOC1C
Rotational constants A, B, C (GHz): 2.0937, 1.63189, 1.07699
Dipole moment mu (Debye): 2.4732
Isotropic polarizability alpha (Bohr^3): 75.24
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.3183
Electronic spatial extent r2 (Bohr^2): 1197.9921
Zero-point vibrational energy (Hartree): 0.182295
Internal energy at 0 K (Hartree): -461.353382
Internal energy at 298.15 K (Hartree): -461.344191
Enthalpy at 298.15 K (Hartree): -461.343247
Free energy at 298.15 K (Hartree): -461.387425
Heat capacity at 298.15 K (cal/mol K): 34.039
Atomization energy at 0 K (kcal/mol): -1930.0526491331
Atomization energy at 298.15 K (kcal/mol): -1942.9485865921
Atomization enthalpy at 298.15 K (kcal/mol): -1954.8034866201
Atomization free energy at 298.15 K (kcal/mol): -1788.2770307271