Molecule SMILES: OC1CC11OC2COC12
Rotational constants A, B, C (GHz): 3.23885, 1.34708, 1.31708
Dipole moment mu (Debye): 2.6047
Isotropic polarizability alpha (Bohr^3): 68.19
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0438
HOMO-LUMO gap (Hartree): 0.2873
Electronic spatial extent r2 (Bohr^2): 1033.0118
Zero-point vibrational energy (Hartree): 0.135043
Internal energy at 0 K (Hartree): -458.884891
Internal energy at 298.15 K (Hartree): -458.877166
Enthalpy at 298.15 K (Hartree): -458.876222
Free energy at 298.15 K (Hartree): -458.917281
Heat capacity at 298.15 K (cal/mol K): 29.732
Atomization energy at 0 K (kcal/mol): -1636.7555700421
Atomization energy at 298.15 K (kcal/mol): -1647.017224719
Atomization enthalpy at 298.15 K (kcal/mol): -1656.500140727
Atomization free energy at 298.15 K (kcal/mol): -1520.684602803