Molecule SMILES: C1OC2CC3CCOC123
Rotational constants A, B, C (GHz): 3.13764, 1.66401, 1.34172
Dipole moment mu (Debye): 2.2572
Isotropic polarizability alpha (Bohr^3): 74.07
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.3086
Electronic spatial extent r2 (Bohr^2): 991.9455
Zero-point vibrational energy (Hartree): 0.161544
Internal energy at 0 K (Hartree): -422.997394
Internal energy at 298.15 K (Hartree): -422.990347
Enthalpy at 298.15 K (Hartree): -422.989403
Free energy at 298.15 K (Hartree): -423.0288
Heat capacity at 298.15 K (cal/mol K): 28.442
Atomization energy at 0 K (kcal/mol): -1843.6854479181
Atomization energy at 298.15 K (kcal/mol): -1856.150286694
Atomization enthalpy at 298.15 K (kcal/mol): -1866.819194712
Atomization free energy at 298.15 K (kcal/mol): -1713.882073723