Molecule SMILES: C1OC2C3OCOC2C13
Rotational constants A, B, C (GHz): 3.75129, 1.60881, 1.4861
Dipole moment mu (Debye): 1.8426
Isotropic polarizability alpha (Bohr^3): 66.11
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 909.6061
Zero-point vibrational energy (Hartree): 0.139198
Internal energy at 0 K (Hartree): -458.923285
Internal energy at 298.15 K (Hartree): -458.917085
Enthalpy at 298.15 K (Hartree): -458.916141
Free energy at 298.15 K (Hartree): -458.953577
Heat capacity at 298.15 K (cal/mol K): 25.779
Atomization energy at 0 K (kcal/mol): -1660.8481505881
Atomization energy at 298.15 K (kcal/mol): -1672.06675649
Atomization enthalpy at 298.15 K (kcal/mol): -1681.549672498
Atomization free energy at 298.15 K (kcal/mol): -1543.460669467