Molecule SMILES: COC1C2OCCOC12
Rotational constants A, B, C (GHz): 2.5965, 1.49652, 1.3706
Dipole moment mu (Debye): 1.1234
Isotropic polarizability alpha (Bohr^3): 71.52
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0632
HOMO-LUMO gap (Hartree): 0.2882
Electronic spatial extent r2 (Bohr^2): 1053.2095
Zero-point vibrational energy (Hartree): 0.159659
Internal energy at 0 K (Hartree): -460.109371
Internal energy at 298.15 K (Hartree): -460.101133
Enthalpy at 298.15 K (Hartree): -460.100189
Free energy at 298.15 K (Hartree): -460.142213
Heat capacity at 298.15 K (cal/mol K): 31.067
Atomization energy at 0 K (kcal/mol): -1777.2761704481
Atomization energy at 298.15 K (kcal/mol): -1788.993018496
Atomization enthalpy at 298.15 K (kcal/mol): -1799.6619265141
Atomization free energy at 298.15 K (kcal/mol): -1648.117875505