Molecule SMILES: CC1COC1C1COC1
Rotational constants A, B, C (GHz): 3.13181, 1.11375, 0.90084
Dipole moment mu (Debye): 2.7069
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0667
HOMO-LUMO gap (Hartree): 0.3088
Electronic spatial extent r2 (Bohr^2): 1333.3163
Zero-point vibrational energy (Hartree): 0.182466
Internal energy at 0 K (Hartree): -424.18219
Internal energy at 298.15 K (Hartree): -424.172981
Enthalpy at 298.15 K (Hartree): -424.172037
Free energy at 298.15 K (Hartree): -424.218567
Heat capacity at 298.15 K (cal/mol K): 32.683
Atomization energy at 0 K (kcal/mol): -1959.3039811681
Atomization energy at 298.15 K (kcal/mol): -1972.189250974
Atomization enthalpy at 298.15 K (kcal/mol): -1984.044151002
Atomization free energy at 298.15 K (kcal/mol): -1819.24899244