Molecule SMILES: C1C2CCOC3COC123
Rotational constants A, B, C (GHz): 2.41915, 1.99198, 1.33866
Dipole moment mu (Debye): 1.1365
Isotropic polarizability alpha (Bohr^3): 74.45
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 990.1398
Zero-point vibrational energy (Hartree): 0.161181
Internal energy at 0 K (Hartree): -422.990673
Internal energy at 298.15 K (Hartree): -422.983448
Enthalpy at 298.15 K (Hartree): -422.982504
Free energy at 298.15 K (Hartree): -423.022084
Heat capacity at 298.15 K (cal/mol K): 29.349
Atomization energy at 0 K (kcal/mol): -1839.4679599291
Atomization energy at 298.15 K (kcal/mol): -1851.821102103
Atomization enthalpy at 298.15 K (kcal/mol): -1862.4900101211
Atomization free energy at 298.15 K (kcal/mol): -1709.667723279