Molecule SMILES: C1C23CCC12OCOC3
Rotational constants A, B, C (GHz): 2.85087, 1.77317, 1.47965
Dipole moment mu (Debye): 1.806
Isotropic polarizability alpha (Bohr^3): 73.84
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0831
HOMO-LUMO gap (Hartree): 0.3199
Electronic spatial extent r2 (Bohr^2): 956.3764
Zero-point vibrational energy (Hartree): 0.161617
Internal energy at 0 K (Hartree): -422.988827
Internal energy at 298.15 K (Hartree): -422.981764
Enthalpy at 298.15 K (Hartree): -422.98082
Free energy at 298.15 K (Hartree): -423.019946
Heat capacity at 298.15 K (cal/mol K): 29.079
Atomization energy at 0 K (kcal/mol): -1838.3095783151
Atomization energy at 298.15 K (kcal/mol): -1850.7643769471
Atomization enthalpy at 298.15 K (kcal/mol): -1861.433284965
Atomization free energy at 298.15 K (kcal/mol): -1708.3261090371