Molecule SMILES: C1C2OC3CCC2OC13
Rotational constants A, B, C (GHz): 2.76097, 2.13274, 1.93573
Dipole moment mu (Debye): 0.237
Isotropic polarizability alpha (Bohr^3): 72.27
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0904
HOMO-LUMO gap (Hartree): 0.3255
Electronic spatial extent r2 (Bohr^2): 838.0454
Zero-point vibrational energy (Hartree): 0.164401
Internal energy at 0 K (Hartree): -423.037173
Internal energy at 298.15 K (Hartree): -423.031304
Enthalpy at 298.15 K (Hartree): -423.03036
Free energy at 298.15 K (Hartree): -423.066972
Heat capacity at 298.15 K (cal/mol K): 26.169
Atomization energy at 0 K (kcal/mol): -1868.6471284291
Atomization energy at 298.15 K (kcal/mol): -1881.851172807
Atomization enthalpy at 298.15 K (kcal/mol): -1892.520080825
Atomization free energy at 298.15 K (kcal/mol): -1737.8353472711