Molecule SMILES: OC1COC2C3OC2C13
Rotational constants A, B, C (GHz): 3.03997, 1.69393, 1.38216
Dipole moment mu (Debye): 1.1573
Isotropic polarizability alpha (Bohr^3): 66.36
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0533
HOMO-LUMO gap (Hartree): 0.2961
Electronic spatial extent r2 (Bohr^2): 941.9608
Zero-point vibrational energy (Hartree): 0.137275
Internal energy at 0 K (Hartree): -458.884905
Internal energy at 298.15 K (Hartree): -458.877988
Enthalpy at 298.15 K (Hartree): -458.877044
Free energy at 298.15 K (Hartree): -458.916145
Heat capacity at 298.15 K (cal/mol K): 27.909
Atomization energy at 0 K (kcal/mol): -1636.7643551681
Atomization energy at 298.15 K (kcal/mol): -1647.5330371171
Atomization enthalpy at 298.15 K (kcal/mol): -1657.0159531251
Atomization free energy at 298.15 K (kcal/mol): -1519.971752579