Molecule SMILES: C1CC23OCC4C2OC134
Rotational constants A, B, C (GHz): 2.86082, 2.20267, 1.7011
Dipole moment mu (Debye): 1.2393
Isotropic polarizability alpha (Bohr^3): 71.59
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.2843
Electronic spatial extent r2 (Bohr^2): 841.5178
Zero-point vibrational energy (Hartree): 0.136635
Internal energy at 0 K (Hartree): -421.696023
Internal energy at 298.15 K (Hartree): -421.689689
Enthalpy at 298.15 K (Hartree): -421.688745
Free energy at 298.15 K (Hartree): -421.726254
Heat capacity at 298.15 K (cal/mol K): 26.925
Atomization energy at 0 K (kcal/mol): -1654.9150529931
Atomization energy at 298.15 K (kcal/mol): -1666.050200198
Atomization enthalpy at 298.15 K (kcal/mol): -1675.533116206
Atomization free energy at 298.15 K (kcal/mol): -1537.745317495