Molecule SMILES: OC1C2OC3C2COC13
Rotational constants A, B, C (GHz): 2.95028, 1.8897, 1.53009
Dipole moment mu (Debye): 2.3217
Isotropic polarizability alpha (Bohr^3): 65.43
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0615
HOMO-LUMO gap (Hartree): 0.2927
Electronic spatial extent r2 (Bohr^2): 887.0691
Zero-point vibrational energy (Hartree): 0.138956
Internal energy at 0 K (Hartree): -458.930962
Internal energy at 298.15 K (Hartree): -458.924659
Enthalpy at 298.15 K (Hartree): -458.923714
Free energy at 298.15 K (Hartree): -458.961382
Heat capacity at 298.15 K (cal/mol K): 26.526
Atomization energy at 0 K (kcal/mol): -1665.6655371811
Atomization energy at 298.15 K (kcal/mol): -1676.819509656
Atomization enthalpy at 298.15 K (kcal/mol): -1686.301798155
Atomization free energy at 298.15 K (kcal/mol): -1548.358377212