Molecule SMILES: OC1CC23CCC12OC3
Rotational constants A, B, C (GHz): 2.5391, 1.66336, 1.5152
Dipole moment mu (Debye): 2.6764
Isotropic polarizability alpha (Bohr^3): 73.36
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0533
HOMO-LUMO gap (Hartree): 0.2872
Electronic spatial extent r2 (Bohr^2): 982.7241
Zero-point vibrational energy (Hartree): 0.159092
Internal energy at 0 K (Hartree): -422.942418
Internal energy at 298.15 K (Hartree): -422.934568
Enthalpy at 298.15 K (Hartree): -422.933624
Free energy at 298.15 K (Hartree): -422.974475
Heat capacity at 298.15 K (cal/mol K): 31.324
Atomization energy at 0 K (kcal/mol): -1809.187513134
Atomization energy at 298.15 K (kcal/mol): -1821.148462183
Atomization enthalpy at 298.15 K (kcal/mol): -1831.817370201
Atomization free energy at 298.15 K (kcal/mol): -1679.7926472981