Molecule SMILES: C1C2OC11COC3C2C13
Rotational constants A, B, C (GHz): 3.19401, 2.08919, 1.74563
Dipole moment mu (Debye): 0.6757
Isotropic polarizability alpha (Bohr^3): 71.99
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 818.543
Zero-point vibrational energy (Hartree): 0.136804
Internal energy at 0 K (Hartree): -421.658773
Internal energy at 298.15 K (Hartree): -421.652687
Enthalpy at 298.15 K (Hartree): -421.651743
Free energy at 298.15 K (Hartree): -421.688654
Heat capacity at 298.15 K (cal/mol K): 26.851
Atomization energy at 0 K (kcal/mol): -1631.5403427431
Atomization energy at 298.15 K (kcal/mol): -1642.83111218
Atomization enthalpy at 298.15 K (kcal/mol): -1652.314028188
Atomization free energy at 298.15 K (kcal/mol): -1514.150979095